1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide

C28H21BrFN7O3 — CID 118322903

IUPAC1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(4-fluoro-2-pyridinyl)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#Cc3cc(F)ccn3)cc12
InChIInChI=1S/C28H21BrFN7O3/c29-23-2-1-3-24(33-23)34-28(40)22-12-16-11-21(16)37(22)25(38)14-36-20-7-5-15(10-19(20)26(35-36)27(31)39)4-6-18-13-17(30)8-9-32-18/h1-3,5,7-10,13,16,21-22H,11-12,14H2,(H2,31,39)(H,33,34,40)/t16-,21-,22+/m1/s1
InChIKeyIXLGCLNWTQJZAO-HVETUWLQSA-N
MW602.42 g/mol
LogP2.85
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-(4-fluoro-2-pyridinyl)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-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide (PubChem CID 118322903) has the molecular formula C28H21BrFN7O3 and a molecular weight of 602.42 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-(4-fluoro-2-pyridinyl)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-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide
PubChem CID118322903
Molecular FormulaC28H21BrFN7O3
Molecular Weight602.42 g/mol
Exact Mass601.09
IUPAC Name1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(4-fluoro-2-pyridinyl)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#Cc3cc(F)ccn3)cc12
InChIInChI=1S/C28H21BrFN7O3/c29-23-2-1-3-24(33-23)34-28(40)22-12-16-11-21(16)37(22)25(38)14-36-20-7-5-15(10-19(20)26(35-36)27(31)39)4-6-18-13-17(30)8-9-32-18/h1-3,5,7-10,13,16,21-22H,11-12,14H2,(H2,31,39)(H,33,34,40)/t16-,21-,22+/m1/s1
InChIKeyIXLGCLNWTQJZAO-HVETUWLQSA-N
XLogP2.85
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide with MolForge

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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-(4-fluoro-2-pyridinyl)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-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide (CID 118322903) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(4-fluoro-2-pyridinyl)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-(4-fluoro-2-pyridinyl)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-(4-fluoro-2-pyridinyl)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#Cc3cc(F)ccn3)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-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide?
The InChIKey is IXLGCLNWTQJZAO-HVETUWLQSA-N. The full InChI is InChI=1S/C28H21BrFN7O3/c29-23-2-1-3-24(33-23)34-28(40)22-12-16-11-21(16)37(22)25(38)14-36-20-7-5-15(10-19(20)26(35-36)27(31)39)4-6-18-13-17(30)8-9-32-18/h1-3,5,7-10,13,16,21-22H,11-12,14H2,(H2,31,39)(H,33,34,40)/t16-,21-,22+/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-(4-fluoro-2-pyridinyl)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-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide has a molecular weight of 602.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).