(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H31BrF2N6O3 — CID 167316790

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316790) has the molecular formula C32H31BrF2N6O3 and a molecular weight of 665.54 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 167316790
• Molecular Formula: C32H31BrF2N6O3
• Molecular Weight: 665.54 g/mol
• Exact Mass: 664.16
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C(C)F)nc3)cc12
• InChI: InChI=1S/C32H31BrF2N6O3/c1-15-6-19(20-11-36-30(17(3)34)37-12-20)8-21-22(18(4)42)13-40(27(15)21)14-26(43)41-24(9-32(5)10-25(32)41)31(44)39-29-16(2)7-23(35)28(33)38-29/h6-8,11-13,17,24-25H,9-10,14H2,1-5H3,(H,38,39,44)/t17?,24-,25+,32-/m0/s1
• InChIKey: PLPJQCMOSUMIAN-BCBXLGBASA-N
• XLogP: 6.26
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316790) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c(F)cc3C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C(C)F)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is PLPJQCMOSUMIAN-BCBXLGBASA-N. The full InChI is InChI=1S/C32H31BrF2N6O3/c1-15-6-19(20-11-36-30(17(3)34)37-12-20)8-21-22(18(4)42)13-40(27(15)21)14-26(43)41-24(9-32(5)10-25(32)41)31(44)39-29-16(2)7-23(35)28(33)38-29/h6-8,11-13,17,24-25H,9-10,14H2,1-5H3,(H,38,39,44)/t17?,24-,25+,32-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 665.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167316790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).