5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C29H25Cl2N7O4 — CID 142495954

About 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 142495954) has the molecular formula C29H25Cl2N7O4 and a molecular weight of 606.47 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 142495954
• Molecular Formula: C29H25Cl2N7O4
• Molecular Weight: 606.47 g/mol
• Exact Mass: 605.13
• IUPAC Name: 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)c3ccccc3Cl)cc12
• InChI: InChI=1S/C29H25Cl2N7O4/c30-20-5-2-1-4-18(20)28(41)33-16-9-11-21-19(13-16)25(27(32)40)36-37(21)14-24(39)38-17-10-8-15(12-17)26(38)29(42)35-23-7-3-6-22(31)34-23/h1-7,9,11,13,15,17,26H,8,10,12,14H2,(H2,32,40)(H,33,41)(H,34,35,42)/t15-,17+,26-/m0/s1
• InChIKey: YCOFIOCEKGZMRV-PXJNRBPISA-N
• XLogP: 4.11
• TPSA: 152.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.47
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 142495954) is 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)c3ccccc3Cl)cc12.

What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is YCOFIOCEKGZMRV-PXJNRBPISA-N. The full InChI is InChI=1S/C29H25Cl2N7O4/c30-20-5-2-1-4-18(20)28(41)33-16-9-11-21-19(13-16)25(27(32)40)36-37(21)14-24(39)38-17-10-8-15(12-17)26(38)29(42)35-23-7-3-6-22(31)34-23/h1-7,9,11,13,15,17,26H,8,10,12,14H2,(H2,32,40)(H,33,41)(H,34,35,42)/t15-,17+,26-/m0/s1.

What are the key properties of 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 606.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorobenzoyl)amino]-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 142495954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).