(3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone

C126H133FN36O9S2 — CID 158756138

About (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone

(3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 158756138) has the molecular formula C126H133FN36O9S2 and a molecular weight of 2378.82 g/mol. Its IUPAC name is (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone
• PubChem CID: 158756138
• Molecular Formula: C126H133FN36O9S2
• Molecular Weight: 2378.82 g/mol
• Exact Mass: 2377.05
• IUPAC Name: (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone
• SMILES: C=S(C)(=O)C1CCN(C(=O)c2nn(C)c3cc(NC4=NCc5cccnc54)ccc23)C1.CC1CCN(C(=O)c2nn(C)c3cc(NC4=NCc5cccnc54)ccc23)C1.C[C@H]1CCN(C(=O)c2nn(C)c3cc(NC4=NCc5cccnc54)ccc23)C1.Cn1nc(C(=O)N2CCC(C)(F)C2)c2ccc(NC3=NCc4cccnc43)cc21.Cn1nc(C(=O)N2CCCCC2)c2ccc(NC3=NCc4cccnc43)cc21.Cn1nc(C(=O)NCCCS(C)(=O)=O)c2ccc(NC3=NCc4cccnc43)cc21
• InChI: InChI=1S/C22H24N6O2S.C21H21FN6O.3C21H22N6O.C20H22N6O3S/c1-27-18-11-15(25-21-19-14(12-24-21)5-4-9-23-19)6-7-17(18)20(26-27)22(29)28-10-8-16(13-28)31(2,3)30;1-21(22)7-9-28(12-21)20(29)18-15-6-5-14(10-16(15)27(2)26-18)25-19-17-13(11-24-19)4-3-8-23-17;2*1-13-7-9-27(12-13)21(28)19-16-6-5-15(10-17(16)26(2)25-19)24-20-18-14(11-23-20)4-3-8-22-18;1-26-17-12-15(24-20-18-14(13-23-20)6-5-9-22-18)7-8-16(17)19(25-26)21(28)27-10-3-2-4-11-27;1-26-16-11-14(24-19-17-13(12-23-19)5-3-8-21-17)6-7-15(16)18(25-26)20(27)22-9-4-10-30(2,28)29/h4-7,9,11,16H,2,8,10,12-13H2,1,3H3,(H,24,25);3-6,8,10H,7,9,11-12H2,1-2H3,(H,24,25);2*3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,23,24);5-9,12H,2-4,10-11,13H2,1H3,(H,23,24);3,5-8,11H,4,9-10,12H2,1-2H3,(H,22,27)(H,23,24)/t;;13-;;;/m..0.../s1
• InChIKey: IOCHUCWTUYIQPS-MXBVFJNMSA-N
• XLogP: 14.93
• TPSA: 512.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 17
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2378.82
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone?

The IUPAC name of (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone (CID 158756138) is (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone?

The canonical SMILES for (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone is C=S(C)(=O)C1CCN(C(=O)c2nn(C)c3cc(NC4=NCc5cccnc54)ccc23)C1.CC1CCN(C(=O)c2nn(C)c3cc(NC4=NCc5cccnc54)ccc23)C1.C[C@H]1CCN(C(=O)c2nn(C)c3cc(NC4=NCc5cccnc54)ccc23)C1.Cn1nc(C(=O)N2CCC(C)(F)C2)c2ccc(NC3=NCc4cccnc43)cc21.Cn1nc(C(=O)N2CCCCC2)c2ccc(NC3=NCc4cccnc43)cc21.Cn1nc(C(=O)NCCCS(C)(=O)=O)c2ccc(NC3=NCc4cccnc43)cc21.

What is the InChIKey of (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone?

The InChIKey is IOCHUCWTUYIQPS-MXBVFJNMSA-N. The full InChI is InChI=1S/C22H24N6O2S.C21H21FN6O.3C21H22N6O.C20H22N6O3S/c1-27-18-11-15(25-21-19-14(12-24-21)5-4-9-23-19)6-7-17(18)20(26-27)22(29)28-10-8-16(13-28)31(2,3)30;1-21(22)7-9-28(12-21)20(29)18-15-6-5-14(10-16(15)27(2)26-18)25-19-17-13(11-24-19)4-3-8-23-17;2*1-13-7-9-27(12-13)21(28)19-16-6-5-15(10-17(16)26(2)25-19)24-20-18-14(11-23-20)4-3-8-22-18;1-26-17-12-15(24-20-18-14(13-23-20)6-5-9-22-18)7-8-16(17)19(25-26)21(28)27-10-3-2-4-11-27;1-26-16-11-14(24-19-17-13(12-23-19)5-3-8-21-17)6-7-15(16)18(25-26)20(27)22-9-4-10-30(2,28)29/h4-7,9,11,16H,2,8,10,12-13H2,1,3H3,(H,24,25);3-6,8,10H,7,9,11-12H2,1-2H3,(H,24,25);2*3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,23,24);5-9,12H,2-4,10-11,13H2,1H3,(H,23,24);3,5-8,11H,4,9-10,12H2,1-2H3,(H,22,27)(H,23,24)/t;;13-;;;/m..0.../s1.

What are the key properties of (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone?

(3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 2378.82 g/mol, XLogP of 14.93, 17 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;1-methyl-N-(3-methylsulfonylpropyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazole-3-carboxamide;(3-methylpyrrolidin-1-yl)-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[(3S)-3-methylpyrrolidin-1-yl]-[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]methanone;[1-methyl-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)indazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158756138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).