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

C31H33BrF2N6O4 — CID 153298818

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclohexanecarbonyl)amino]indazol-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)c2ccc(NC(=O)C3CCCCC3(F)F)cc12
InChIInChI=1S/C31H33BrF2N6O4/c1-16-7-10-24(32)36-27(16)37-29(44)22-13-30(3)14-23(30)40(22)25(42)15-39-21-9-8-18(12-19(21)26(38-39)17(2)41)35-28(43)20-6-4-5-11-31(20,33)34/h7-10,12,20,22-23H,4-6,11,13-15H2,1-3H3,(H,35,43)(H,36,37,44)/t20?,22-,23+,30-/m0/s1
InChIKeyKMMHFWWINSMPCI-CYDYHMCQSA-N
MW671.54 g/mol
LogP5.49
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclohexanecarbonyl)amino]indazol-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-difluorocyclohexanecarbonyl)amino]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153298818) 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-difluorocyclohexanecarbonyl)amino]indazol-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-difluorocyclohexanecarbonyl)amino]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153298818
Molecular FormulaC31H33BrF2N6O4
Molecular Weight671.54 g/mol
Exact Mass670.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclohexanecarbonyl)amino]indazol-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)c2ccc(NC(=O)C3CCCCC3(F)F)cc12
InChIInChI=1S/C31H33BrF2N6O4/c1-16-7-10-24(32)36-27(16)37-29(44)22-13-30(3)14-23(30)40(22)25(42)15-39-21-9-8-18(12-19(21)26(38-39)17(2)41)35-28(43)20-6-4-5-11-31(20,33)34/h7-10,12,20,22-23H,4-6,11,13-15H2,1-3H3,(H,35,43)(H,36,37,44)/t20?,22-,23+,30-/m0/s1
InChIKeyKMMHFWWINSMPCI-CYDYHMCQSA-N
XLogP5.49
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 ≤ 55.49
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-5-[(2,2-difluorocyclohexanecarbonyl)amino]indazol-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-difluorocyclohexanecarbonyl)amino]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153298818) is (1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclohexanecarbonyl)amino]indazol-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-difluorocyclohexanecarbonyl)amino]indazol-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-difluorocyclohexanecarbonyl)amino]indazol-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)c2ccc(NC(=O)C3CCCCC3(F)F)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclohexanecarbonyl)amino]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KMMHFWWINSMPCI-CYDYHMCQSA-N. The full InChI is InChI=1S/C31H33BrF2N6O4/c1-16-7-10-24(32)36-27(16)37-29(44)22-13-30(3)14-23(30)40(22)25(42)15-39-21-9-8-18(12-19(21)26(38-39)17(2)41)35-28(43)20-6-4-5-11-31(20,33)34/h7-10,12,20,22-23H,4-6,11,13-15H2,1-3H3,(H,35,43)(H,36,37,44)/t20?,22-,23+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[(2,2-difluorocyclohexanecarbonyl)amino]indazol-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-difluorocyclohexanecarbonyl)amino]indazol-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 5.49, 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-difluorocyclohexanecarbonyl)amino]indazol-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 153298818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).