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

C31H33BrF2N6O4 — CID 153298506

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2c(C)cc(NC(=O)C3CCCC3(F)F)cc12
InChIInChI=1S/C31H33BrF2N6O4/c1-15-7-8-23(32)36-27(15)37-29(44)21-12-30(4)13-22(30)40(21)24(42)14-39-26-16(2)10-18(11-19(26)25(38-39)17(3)41)35-28(43)20-6-5-9-31(20,33)34/h7-8,10-11,20-22H,5-6,9,12-14H2,1-4H3,(H,35,43)(H,36,37,44)/t20?,21-,22+,30-/m0/s1
InChIKeyKMBKFCCSRAENCE-QKLNXRTESA-N
MW671.54 g/mol
LogP5.41
Rot. Bonds7

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

(1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153298506) 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-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-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-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153298506
Molecular FormulaC31H33BrF2N6O4
Molecular Weight671.54 g/mol
Exact Mass670.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2c(C)cc(NC(=O)C3CCCC3(F)F)cc12
InChIInChI=1S/C31H33BrF2N6O4/c1-15-7-8-23(32)36-27(15)37-29(44)21-12-30(4)13-22(30)40(21)24(42)14-39-26-16(2)10-18(11-19(26)25(38-39)17(3)41)35-28(43)20-6-5-9-31(20,33)34/h7-8,10-11,20-22H,5-6,9,12-14H2,1-4H3,(H,35,43)(H,36,37,44)/t20?,21-,22+,30-/m0/s1
InChIKeyKMBKFCCSRAENCE-QKLNXRTESA-N
XLogP5.41
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-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-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153298506) is (1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-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-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-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-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-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(C)C[C@@H]23)c2c(C)cc(NC(=O)C3CCCC3(F)F)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KMBKFCCSRAENCE-QKLNXRTESA-N. The full InChI is InChI=1S/C31H33BrF2N6O4/c1-15-7-8-23(32)36-27(15)37-29(44)21-12-30(4)13-22(30)40(21)24(42)14-39-26-16(2)10-18(11-19(26)25(38-39)17(3)41)35-28(43)20-6-5-9-31(20,33)34/h7-8,10-11,20-22H,5-6,9,12-14H2,1-4H3,(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-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 671.54 g/mol, XLogP of 5.41, 7 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-5-[(2,2-difluorocyclopentanecarbonyl)amino]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153298506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).