[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

C94H89Br4ClF4N18O4S — CID 161317751

IUPAC[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCCn3cccc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2CCc3sc(C)cc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2CCn3c(Cl)ccc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C)nc2cc(-c3ccc(Br)cc3F)nn12
InChIInChI=1S/C24H23BrFN5O.C24H22BrFN4OS.C23H20BrClFN5O.C23H24BrFN4O/c1-3-17-13-21(24(32)30-11-5-10-29-9-4-6-22(29)15(30)2)27-23-14-20(28-31(17)23)18-8-7-16(25)12-19(18)26;1-4-16-11-21(24(31)29-8-7-22-18(14(29)3)9-13(2)32-22)27-23-12-20(28-30(16)23)17-6-5-15(25)10-19(17)26;1-3-15-11-19(23(32)29-8-9-30-20(13(29)2)6-7-21(30)25)27-22-12-18(28-31(15)22)16-5-4-14(24)10-17(16)26;1-3-16-10-21(23(30)28-12-14-5-4-6-17(14)13(28)2)26-22-11-20(27-29(16)22)18-8-7-15(24)9-19(18)25/h4,6-9,12-15H,3,5,10-11H2,1-2H3;5-6,9-12,14H,4,7-8H2,1-3H3;4-7,10-13H,3,8-9H2,1-2H3;7-11,13-14,17H,3-6,12H2,1-2H3/t;;;13-,14+,17-/m...1/s1
InChIKeyVJSOROZIDGINPY-FBWCKWIESA-N
MW1998.00 g/mol
LogP21.91
Rot. Bonds12

About [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 161317751) has the molecular formula C94H89Br4ClF4N18O4S and a molecular weight of 1998.00 g/mol. Its IUPAC name is [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID161317751
Molecular FormulaC94H89Br4ClF4N18O4S
Molecular Weight1998.00 g/mol
Exact Mass1992.34
IUPAC Name[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCCn3cccc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2CCc3sc(C)cc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2CCn3c(Cl)ccc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C)nc2cc(-c3ccc(Br)cc3F)nn12
InChIInChI=1S/C24H23BrFN5O.C24H22BrFN4OS.C23H20BrClFN5O.C23H24BrFN4O/c1-3-17-13-21(24(32)30-11-5-10-29-9-4-6-22(29)15(30)2)27-23-14-20(28-31(17)23)18-8-7-16(25)12-19(18)26;1-4-16-11-21(24(31)29-8-7-22-18(14(29)3)9-13(2)32-22)27-23-12-20(28-30(16)23)17-6-5-15(25)10-19(17)26;1-3-15-11-19(23(32)29-8-9-30-20(13(29)2)6-7-21(30)25)27-22-12-18(28-31(15)22)16-5-4-14(24)10-17(16)26;1-3-16-10-21(23(30)28-12-14-5-4-6-17(14)13(28)2)26-22-11-20(27-29(16)22)18-8-7-15(24)9-19(18)25/h4,6-9,12-15H,3,5,10-11H2,1-2H3;5-6,9-12,14H,4,7-8H2,1-3H3;4-7,10-13H,3,8-9H2,1-2H3;7-11,13-14,17H,3-6,12H2,1-2H3/t;;;13-,14+,17-/m...1/s1
InChIKeyVJSOROZIDGINPY-FBWCKWIESA-N
XLogP21.91
TPSA211.86 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.00
LogP ≤ 521.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 161317751) is [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is CCc1cc(C(=O)N2CCCn3cccc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2CCc3sc(C)cc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2CCn3c(Cl)ccc3C2C)nc2cc(-c3ccc(Br)cc3F)nn12.CCc1cc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C)nc2cc(-c3ccc(Br)cc3F)nn12.
What is the InChIKey of [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is VJSOROZIDGINPY-FBWCKWIESA-N. The full InChI is InChI=1S/C24H23BrFN5O.C24H22BrFN4OS.C23H20BrClFN5O.C23H24BrFN4O/c1-3-17-13-21(24(32)30-11-5-10-29-9-4-6-22(29)15(30)2)27-23-14-20(28-31(17)23)18-8-7-16(25)12-19(18)26;1-4-16-11-21(24(31)29-8-7-22-18(14(29)3)9-13(2)32-22)27-23-12-20(28-30(16)23)17-6-5-15(25)10-19(17)26;1-3-15-11-19(23(32)29-8-9-30-20(13(29)2)6-7-21(30)25)27-22-12-18(28-31(15)22)16-5-4-14(24)10-17(16)26;1-3-16-10-21(23(30)28-12-14-5-4-6-17(14)13(28)2)26-22-11-20(27-29(16)22)18-8-7-15(24)9-19(18)25/h4,6-9,12-15H,3,5,10-11H2,1-2H3;5-6,9-12,14H,4,7-8H2,1-3H3;4-7,10-13H,3,8-9H2,1-2H3;7-11,13-14,17H,3-6,12H2,1-2H3/t;;;13-,14+,17-/m...1/s1.
What are the key properties of [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 1998.00 g/mol, XLogP of 21.91, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(6-chloro-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(2,4-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-5-yl]-(1-methyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 161317751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).