(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H33BrF2N6O4 — CID 142420753

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)C4CCCC4(F)F)C[C@@H]23)c2c(C)cccc12
InChIInChI=1S/C31H33BrF2N6O4/c1-16-6-4-7-19-25(18(3)41)38-39(26(16)19)14-24(42)40-21(29(44)37-27-17(2)9-10-23(32)36-27)12-30(13-22(30)40)15-35-28(43)20-8-5-11-31(20,33)34/h4,6-7,9-10,20-22H,5,8,11-15H2,1-3H3,(H,35,43)(H,36,37,44)/t20?,21-,22+,30-/m0/s1
InChIKeyLYBICAXJKUGKQL-QKLNXRTESA-N
MW671.54 g/mol
LogP4.56
Rot. Bonds8

About (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420753) has the molecular formula C31H33BrF2N6O4 and a molecular weight of 671.54 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420753
Molecular FormulaC31H33BrF2N6O4
Molecular Weight671.54 g/mol
Exact Mass670.17
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)C4CCCC4(F)F)C[C@@H]23)c2c(C)cccc12
InChIInChI=1S/C31H33BrF2N6O4/c1-16-6-4-7-19-25(18(3)41)38-39(26(16)19)14-24(42)40-21(29(44)37-27-17(2)9-10-23(32)36-27)12-30(13-22(30)40)15-35-28(43)20-8-5-11-31(20,33)34/h4,6-7,9-10,20-22H,5,8,11-15H2,1-3H3,(H,35,43)(H,36,37,44)/t20?,21-,22+,30-/m0/s1
InChIKeyLYBICAXJKUGKQL-QKLNXRTESA-N
XLogP4.56
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420753) is (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)C4CCCC4(F)F)C[C@@H]23)c2c(C)cccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LYBICAXJKUGKQL-QKLNXRTESA-N. The full InChI is InChI=1S/C31H33BrF2N6O4/c1-16-6-4-7-19-25(18(3)41)38-39(26(16)19)14-24(42)40-21(29(44)37-27-17(2)9-10-23(32)36-27)12-30(13-22(30)40)15-35-28(43)20-8-5-11-31(20,33)34/h4,6-7,9-10,20-22H,5,8,11-15H2,1-3H3,(H,35,43)(H,36,37,44)/t20?,21-,22+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 671.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[[(2,2-difluorocyclopentanecarbonyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).