(7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one

C129H129F15N30O18 — CID 157050452

IUPAC(7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
SMILESCCC1(OC)c2nc(-c3cnc(OC)c(OC)c3)cc(C)c2C(=O)N1c1cnn(CC(F)(F)F)c1.COc1cc(-c2cc(C)c3c(n2)C(C)N(c2cnn(C[C@@H](C)O)c2)C3=O)cnc1OC.COc1cncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)c1.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2(C)C.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(C[C@H](C)O)c1)[C@@H]2C.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(C[C@H](C)O)c1)[C@H]2C
InChIInChI=1S/C23H24F3N5O4.C22H25N5O4.C21H18F5N5O2.C21H20F3N5O2.2C21H21F2N5O3/c1-6-22(35-5)19-18(21(32)31(22)15-10-28-30(11-15)12-23(24,25)26)13(2)7-16(29-19)14-8-17(33-3)20(34-4)27-9-14;1-12-6-17(15-7-18(30-4)21(31-5)23-8-15)25-20-14(3)27(22(29)19(12)20)16-9-24-26(11-16)10-13(2)28;1-11-4-15(12-5-14(8-27-6-12)33-19(22)23)29-17-16(11)18(32)31(20(17,2)3)13-7-28-30(9-13)10-21(24,25)26;1-12-5-16(13-6-15(31-4)9-25-7-13)27-18-17(12)19(30)29(20(18,2)3)14-8-26-28(10-14)11-21(22,23)24;2*1-11-4-17(14-5-16(8-24-6-14)31-21(22)23)26-19-13(3)28(20(30)18(11)19)15-7-25-27(10-15)9-12(2)29/h7-11H,6,12H2,1-5H3;6-9,11,13-14,28H,10H2,1-5H3;4-9,19H,10H2,1-3H3;5-10H,11H2,1-4H3;2*4-8,10,12-13,21,29H,9H2,1-3H3/t;13-,14?;;;12-,13+;12-,13-/m.1..00/s1
InChIKeyAADHFYFVBCLJDT-JSGKEYMNSA-N
MW2672.61 g/mol
LogP22.39
Rot. Bonds34

About (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one

(7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one (PubChem CID 157050452) has the molecular formula C129H129F15N30O18 and a molecular weight of 2672.61 g/mol. Its IUPAC name is (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
PubChem CID157050452
Molecular FormulaC129H129F15N30O18
Molecular Weight2672.61 g/mol
Exact Mass2670.99
IUPAC Name(7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
SMILESCCC1(OC)c2nc(-c3cnc(OC)c(OC)c3)cc(C)c2C(=O)N1c1cnn(CC(F)(F)F)c1.COc1cc(-c2cc(C)c3c(n2)C(C)N(c2cnn(C[C@@H](C)O)c2)C3=O)cnc1OC.COc1cncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)c1.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2(C)C.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(C[C@H](C)O)c1)[C@@H]2C.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(C[C@H](C)O)c1)[C@H]2C
InChIInChI=1S/C23H24F3N5O4.C22H25N5O4.C21H18F5N5O2.C21H20F3N5O2.2C21H21F2N5O3/c1-6-22(35-5)19-18(21(32)31(22)15-10-28-30(11-15)12-23(24,25)26)13(2)7-16(29-19)14-8-17(33-3)20(34-4)27-9-14;1-12-6-17(15-7-18(30-4)21(31-5)23-8-15)25-20-14(3)27(22(29)19(12)20)16-9-24-26(11-16)10-13(2)28;1-11-4-15(12-5-14(8-27-6-12)33-19(22)23)29-17-16(11)18(32)31(20(17,2)3)13-7-28-30(9-13)10-21(24,25)26;1-12-5-16(13-6-15(31-4)9-25-7-13)27-18-17(12)19(30)29(20(18,2)3)14-8-26-28(10-14)11-21(22,23)24;2*1-11-4-17(14-5-16(8-24-6-14)31-21(22)23)26-19-13(3)28(20(30)18(11)19)15-7-25-27(10-15)9-12(2)29/h7-11H,6,12H2,1-5H3;6-9,11,13-14,28H,10H2,1-5H3;4-9,19H,10H2,1-3H3;5-10H,11H2,1-4H3;2*4-8,10,12-13,21,29H,9H2,1-3H3/t;13-,14?;;;12-,13+;12-,13-/m.1..00/s1
InChIKeyAADHFYFVBCLJDT-JSGKEYMNSA-N
XLogP22.39
TPSA527.22 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds34
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002672.61
LogP ≤ 522.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Analyze (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-(5,6-dimethoxypyridin-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327629
6-(5,6-dimethoxy-3-pyridinyl)-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 66743362
2-(5,6-Dimethoxy-3-pyridinyl)-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 66743443
6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxypyridin-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68044907
(7S)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68045179
PI3Kgamma inhibitor 2
CID 68045182
4-cyclopropyl-2-(5,6-dimethoxypyridin-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327231
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(3-fluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327233
2-(5,6-dimethoxypyridin-3-yl)-6-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327320
2-(5,6-dimethoxypyridin-3-yl)-7-(2-methoxyethoxy)-6-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 66742533
2-(5,6-dimethoxy-3-pyridyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 66743331
2-(5,6-dimethoxypyridin-3-yl)-7-methoxy-6-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 66743349

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one (CID 157050452) is (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one is CCC1(OC)c2nc(-c3cnc(OC)c(OC)c3)cc(C)c2C(=O)N1c1cnn(CC(F)(F)F)c1.COc1cc(-c2cc(C)c3c(n2)C(C)N(c2cnn(C[C@@H](C)O)c2)C3=O)cnc1OC.COc1cncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)c1.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2(C)C.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(C[C@H](C)O)c1)[C@@H]2C.Cc1cc(-c2cncc(OC(F)F)c2)nc2c1C(=O)N(c1cnn(C[C@H](C)O)c1)[C@H]2C.
What is the InChIKey of (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AADHFYFVBCLJDT-JSGKEYMNSA-N. The full InChI is InChI=1S/C23H24F3N5O4.C22H25N5O4.C21H18F5N5O2.C21H20F3N5O2.2C21H21F2N5O3/c1-6-22(35-5)19-18(21(32)31(22)15-10-28-30(11-15)12-23(24,25)26)13(2)7-16(29-19)14-8-17(33-3)20(34-4)27-9-14;1-12-6-17(15-7-18(30-4)21(31-5)23-8-15)25-20-14(3)27(22(29)19(12)20)16-9-24-26(11-16)10-13(2)28;1-11-4-15(12-5-14(8-27-6-12)33-19(22)23)29-17-16(11)18(32)31(20(17,2)3)13-7-28-30(9-13)10-21(24,25)26;1-12-5-16(13-6-15(31-4)9-25-7-13)27-18-17(12)19(30)29(20(18,2)3)14-8-26-28(10-14)11-21(22,23)24;2*1-11-4-17(14-5-16(8-24-6-14)31-21(22)23)26-19-13(3)28(20(30)18(11)19)15-7-25-27(10-15)9-12(2)29/h7-11H,6,12H2,1-5H3;6-9,11,13-14,28H,10H2,1-5H3;4-9,19H,10H2,1-3H3;5-10H,11H2,1-4H3;2*4-8,10,12-13,21,29H,9H2,1-3H3/t;13-,14?;;;12-,13+;12-,13-/m.1..00/s1.
What are the key properties of (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one?
(7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 2672.61 g/mol, XLogP of 22.39, 34 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-[5-(difluoromethoxy)-3-pyridinyl]-6-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-[5-(difluoromethoxy)-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-ethyl-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-methoxy-3-pyridinyl)-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 157050452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).