(2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide

C37H42BrN9O3 — CID 170088097

About (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide

(2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide (PubChem CID 170088097) has the molecular formula C37H42BrN9O3 and a molecular weight of 740.71 g/mol. Its IUPAC name is (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide
• PubChem CID: 170088097
• Molecular Formula: C37H42BrN9O3
• Molecular Weight: 740.71 g/mol
• Exact Mass: 739.26
• IUPAC Name: (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide
• SMILES: CC(=O)c1nn(CC(=O)N[C@@H](C[C@@]2(CN3CC4(CCCC4)C3)[C@H]3C[C@]32C)C(=O)Nc2nc(Br)ccc2C)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C37H42BrN9O3/c1-21-7-8-30(38)43-33(21)44-34(50)27(12-37(29-13-35(29,37)4)20-46-18-36(19-46)9-5-6-10-36)42-31(49)17-47-28-16-41-26(24-14-39-23(3)40-15-24)11-25(28)32(45-47)22(2)48/h7-8,11,14-16,27,29H,5-6,9-10,12-13,17-20H2,1-4H3,(H,42,49)(H,43,44,50)/t27-,29-,35+,37+/m0/s1
• InChIKey: UMBBMZYVFUNPDH-HSQMALNOSA-N
• XLogP: 5.28
• TPSA: 147.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide?

The IUPAC name of (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide (CID 170088097) is (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide.

What is the SMILES notation for (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide?

The canonical SMILES for (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide is CC(=O)c1nn(CC(=O)N[C@@H](C[C@@]2(CN3CC4(CCCC4)C3)[C@H]3C[C@]32C)C(=O)Nc2nc(Br)ccc2C)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide?

The InChIKey is UMBBMZYVFUNPDH-HSQMALNOSA-N. The full InChI is InChI=1S/C37H42BrN9O3/c1-21-7-8-30(38)43-33(21)44-34(50)27(12-37(29-13-35(29,37)4)20-46-18-36(19-46)9-5-6-10-36)42-31(49)17-47-28-16-41-26(24-14-39-23(3)40-15-24)11-25(28)32(45-47)22(2)48/h7-8,11,14-16,27,29H,5-6,9-10,12-13,17-20H2,1-4H3,(H,42,49)(H,43,44,50)/t27-,29-,35+,37+/m0/s1.

What are the key properties of (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide?

(2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide has a molecular weight of 740.71 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]amino]-3-[(1R,2R,3S)-2-(2-azaspiro[3.4]octan-2-ylmethyl)-1-methyl-2-bicyclo[1.1.0]butanyl]-N-(6-bromo-3-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 170088097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).