(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C32H28Cl2FN5O4 — CID 142496142

About (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 142496142) has the molecular formula C32H28Cl2FN5O4 and a molecular weight of 636.51 g/mol. Its IUPAC name is (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 142496142
• Molecular Formula: C32H28Cl2FN5O4
• Molecular Weight: 636.51 g/mol
• Exact Mass: 635.15
• IUPAC Name: (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)c3ccccc3Cl)cc12
• InChI: InChI=1S/C32H28Cl2FN5O4/c1-17(41)29-23-14-20(37-31(43)22-6-2-3-7-24(22)33)10-12-26(23)39(38-29)16-27(42)40-21-11-9-18(13-21)30(40)32(44)36-15-19-5-4-8-25(34)28(19)35/h2-8,10,12,14,18,21,30H,9,11,13,15-16H2,1H3,(H,36,44)(H,37,43)/t18-,21+,30-/m0/s1
• InChIKey: YBJAXQBOVYLCEX-DJAUYKNWSA-N
• XLogP: 5.63
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 142496142) is (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)c3ccccc3Cl)cc12.

What is the InChIKey of (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is YBJAXQBOVYLCEX-DJAUYKNWSA-N. The full InChI is InChI=1S/C32H28Cl2FN5O4/c1-17(41)29-23-14-20(37-31(43)22-6-2-3-7-24(22)33)10-12-26(23)39(38-29)16-27(42)40-21-11-9-18(13-21)30(40)32(44)36-15-19-5-4-8-25(34)28(19)35/h2-8,10,12,14,18,21,30H,9,11,13,15-16H2,1H3,(H,36,44)(H,37,43)/t18-,21+,30-/m0/s1.

What are the key properties of (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 636.51 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 142496142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).