2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate

C206H212Cl9N43O22 — CID 157300875

IUPAC2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate
SMILESCN(C)[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.CN(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.CNC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1.COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OC[C@H](OC(=O)[C@@H](C)C(C)C)C1CC1.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(C)(C)C.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(O)C1CC1.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1.C[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C29H32ClN3O5.C24H25ClN4O3.C23H24ClN5O3.2C22H23ClN6O.C22H21ClN4O4.C22H23ClN4O3.C21H21ClN6O.C21H20ClN5O/c1-17(2)18(3)29(35)38-26(19-5-6-19)16-37-24-12-11-23(13-25(24)36-4)32-14-20-15-33(31-27(20)28(32)34)22-9-7-21(30)8-10-22;1-31-22-14-20(8-9-21(22)32-13-12-27-10-2-3-11-27)28-15-17-16-29(26-23(17)24(28)30)19-6-4-18(25)5-7-19;1-31-21-14-18(8-9-20(21)32-13-12-27-10-2-3-11-27)28-15-19-22(23(28)30)26-29(25-19)17-6-4-16(24)5-7-17;2*1-26(2)19-9-10-27(14-19)20-8-7-18(11-24-20)28-12-15-13-29(25-21(15)22(28)30)17-5-3-16(23)4-6-17;1-30-20-10-16(8-9-19(20)31-12-18(28)13-2-3-13)26-11-17-21(22(26)29)25-27(24-17)15-6-4-14(23)5-7-15;1-22(2,3)13-30-18-10-9-16(11-19(18)29-4)26-12-17-20(21(26)28)25-27(24-17)15-7-5-14(23)6-8-15;1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17;1-14-8-9-25(11-14)19-7-6-18(10-23-19)26-12-15-13-27(24-20(15)21(26)28)17-4-2-16(22)3-5-17/h7-13,15,17-19,26H,5-6,14,16H2,1-4H3;4-9,14,16H,2-3,10-13,15H2,1H3;4-9,14H,2-3,10-13,15H2,1H3;2*3-8,11,13,19H,9-10,12,14H2,1-2H3;4-10,13,18,28H,2-3,11-12H2,1H3;5-11H,12-13H2,1-4H3;2-7,10,12,16,23H,8-9,11,13H2,1H3;2-7,10,13-14H,8-9,11-12H2,1H3/t18-,26-;;;2*19-;;;;14-/m0..10...1/s1
InChIKeyBBWQHKGLFTUYRG-HXLWIKJCSA-N
MW3961.32 g/mol
LogP34.42
Rot. Bonds51

About 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate

2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate (PubChem CID 157300875) has the molecular formula C206H212Cl9N43O22 and a molecular weight of 3961.32 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate
PubChem CID157300875
Molecular FormulaC206H212Cl9N43O22
Molecular Weight3961.32 g/mol
Exact Mass3954.40
IUPAC Name2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate
SMILESCN(C)[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.CN(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.CNC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1.COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OC[C@H](OC(=O)[C@@H](C)C(C)C)C1CC1.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(C)(C)C.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(O)C1CC1.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1.C[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIInChI=1S/C29H32ClN3O5.C24H25ClN4O3.C23H24ClN5O3.2C22H23ClN6O.C22H21ClN4O4.C22H23ClN4O3.C21H21ClN6O.C21H20ClN5O/c1-17(2)18(3)29(35)38-26(19-5-6-19)16-37-24-12-11-23(13-25(24)36-4)32-14-20-15-33(31-27(20)28(32)34)22-9-7-21(30)8-10-22;1-31-22-14-20(8-9-21(22)32-13-12-27-10-2-3-11-27)28-15-17-16-29(26-23(17)24(28)30)19-6-4-18(25)5-7-19;1-31-21-14-18(8-9-20(21)32-13-12-27-10-2-3-11-27)28-15-19-22(23(28)30)26-29(25-19)17-6-4-16(24)5-7-17;2*1-26(2)19-9-10-27(14-19)20-8-7-18(11-24-20)28-12-15-13-29(25-21(15)22(28)30)17-5-3-16(23)4-6-17;1-30-20-10-16(8-9-19(20)31-12-18(28)13-2-3-13)26-11-17-21(22(26)29)25-27(24-17)15-6-4-14(23)5-7-15;1-22(2,3)13-30-18-10-9-16(11-19(18)29-4)26-12-17-20(21(26)28)25-27(24-17)15-7-5-14(23)6-8-15;1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17;1-14-8-9-25(11-14)19-7-6-18(10-23-19)26-12-15-13-27(24-20(15)21(26)28)17-4-2-16(22)3-5-17/h7-13,15,17-19,26H,5-6,14,16H2,1-4H3;4-9,14,16H,2-3,10-13,15H2,1H3;4-9,14H,2-3,10-13,15H2,1H3;2*3-8,11,13,19H,9-10,12,14H2,1-2H3;4-10,13,18,28H,2-3,11-12H2,1H3;5-11H,12-13H2,1-4H3;2-7,10,12,16,23H,8-9,11,13H2,1H3;2-7,10,13-14H,8-9,11-12H2,1H3/t18-,26-;;;2*19-;;;;14-/m0..10...1/s1
InChIKeyBBWQHKGLFTUYRG-HXLWIKJCSA-N
XLogP34.42
TPSA610.18 Ų
H-Bond Donors2
H-Bond Acceptors56
Rotatable Bonds51
Heavy Atoms280
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003961.32
LogP ≤ 534.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1056

Analyze 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate (CID 157300875) is 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate is CN(C)[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.CN(C)[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.CNC1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1.COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OC[C@H](OC(=O)[C@@H](C)C(C)C)C1CC1.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(C)(C)C.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(O)C1CC1.COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCCN1CCCC1.C[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate?
The InChIKey is BBWQHKGLFTUYRG-HXLWIKJCSA-N. The full InChI is InChI=1S/C29H32ClN3O5.C24H25ClN4O3.C23H24ClN5O3.2C22H23ClN6O.C22H21ClN4O4.C22H23ClN4O3.C21H21ClN6O.C21H20ClN5O/c1-17(2)18(3)29(35)38-26(19-5-6-19)16-37-24-12-11-23(13-25(24)36-4)32-14-20-15-33(31-27(20)28(32)34)22-9-7-21(30)8-10-22;1-31-22-14-20(8-9-21(22)32-13-12-27-10-2-3-11-27)28-15-17-16-29(26-23(17)24(28)30)19-6-4-18(25)5-7-19;1-31-21-14-18(8-9-20(21)32-13-12-27-10-2-3-11-27)28-15-19-22(23(28)30)26-29(25-19)17-6-4-16(24)5-7-17;2*1-26(2)19-9-10-27(14-19)20-8-7-18(11-24-20)28-12-15-13-29(25-21(15)22(28)30)17-5-3-16(23)4-6-17;1-30-20-10-16(8-9-19(20)31-12-18(28)13-2-3-13)26-11-17-21(22(26)29)25-27(24-17)15-6-4-14(23)5-7-15;1-22(2,3)13-30-18-10-9-16(11-19(18)29-4)26-12-17-20(21(26)28)25-27(24-17)15-7-5-14(23)6-8-15;1-23-16-8-9-26(13-16)19-7-6-18(10-24-19)27-11-14-12-28(25-20(14)21(27)29)17-4-2-15(22)3-5-17;1-14-8-9-25(11-14)19-7-6-18(10-23-19)26-12-15-13-27(24-20(15)21(26)28)17-4-2-16(22)3-5-17/h7-13,15,17-19,26H,5-6,14,16H2,1-4H3;4-9,14,16H,2-3,10-13,15H2,1H3;4-9,14H,2-3,10-13,15H2,1H3;2*3-8,11,13,19H,9-10,12,14H2,1-2H3;4-10,13,18,28H,2-3,11-12H2,1H3;5-11H,12-13H2,1-4H3;2-7,10,12,16,23H,8-9,11,13H2,1H3;2-7,10,13-14H,8-9,11-12H2,1H3/t18-,26-;;;2*19-;;;;14-/m0..10...1/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate?
2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate has a molecular weight of 3961.32 g/mol, XLogP of 34.42, 51 rotatable bonds, 2 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6H-pyrrolo[3,4-d]triazol-4-one;2-(4-chlorophenyl)-5-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;2-(4-chlorophenyl)-5-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-4H-pyrrolo[3,4-c]pyrazol-6-one;[(1R)-2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 157300875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).