1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide

C28H20BrF3N8O3 — CID 118322961

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ncc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C28H20BrF3N8O3/c29-21-2-1-3-23(36-21)37-27(43)20-10-15-9-19(15)40(20)24(41)13-39-18-6-4-14(8-17(18)25(38-39)26(33)42)5-7-22-34-11-16(12-35-22)28(30,31)32/h1-4,6,8,11-12,15,19-20H,9-10,13H2,(H2,33,42)(H,36,37,43)/t15-,19-,20+/m1/s1
InChIKeyRKFGDLUFWDLPKR-YSGRDPCXSA-N
MW653.42 g/mol
LogP3.13
Rot. Bonds5

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide (PubChem CID 118322961) has the molecular formula C28H20BrF3N8O3 and a molecular weight of 653.42 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide
PubChem CID118322961
Molecular FormulaC28H20BrF3N8O3
Molecular Weight653.42 g/mol
Exact Mass652.08
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ncc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C28H20BrF3N8O3/c29-21-2-1-3-23(36-21)37-27(43)20-10-15-9-19(15)40(20)24(41)13-39-18-6-4-14(8-17(18)25(38-39)26(33)42)5-7-22-34-11-16(12-35-22)28(30,31)32/h1-4,6,8,11-12,15,19-20H,9-10,13H2,(H2,33,42)(H,36,37,43)/t15-,19-,20+/m1/s1
InChIKeyRKFGDLUFWDLPKR-YSGRDPCXSA-N
XLogP3.13
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-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 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide (CID 118322961) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C#Cc3ncc(C(F)(F)F)cn3)cc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide?
The InChIKey is RKFGDLUFWDLPKR-YSGRDPCXSA-N. The full InChI is InChI=1S/C28H20BrF3N8O3/c29-21-2-1-3-23(36-21)37-27(43)20-10-15-9-19(15)40(20)24(41)13-39-18-6-4-14(8-17(18)25(38-39)26(33)42)5-7-22-34-11-16(12-35-22)28(30,31)32/h1-4,6,8,11-12,15,19-20H,9-10,13H2,(H2,33,42)(H,36,37,43)/t15-,19-,20+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide has a molecular weight of 653.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).