6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C26H26ClFN6O4 — CID 137362471

About 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 137362471) has the molecular formula C26H26ClFN6O4 and a molecular weight of 540.98 g/mol. Its IUPAC name is 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 137362471
• Molecular Formula: C26H26ClFN6O4
• Molecular Weight: 540.98 g/mol
• Exact Mass: 540.17
• IUPAC Name: 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4CC[C@@H](C4)[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
• InChI: InChI=1S/C26H26ClFN6O4/c1-13(35)31-16-6-8-18-20(10-16)33(32-23(18)25(29)37)12-21(36)34-17-7-5-14(9-17)24(34)26(38)30-11-15-3-2-4-19(27)22(15)28/h2-4,6,8,10,14,17,24H,5,7,9,11-12H2,1H3,(H2,29,37)(H,30,38)(H,31,35)/t14-,17+,24-/m0/s1
• InChIKey: HSYRYTNBFIFGJY-SIJXKNKUSA-N
• XLogP: 2.58
• TPSA: 139.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 137362471) is 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is CC(=O)Nc1ccc2c(C(N)=O)nn(CC(=O)N3[C@@H]4CC[C@@H](C4)[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.

What is the InChIKey of 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is HSYRYTNBFIFGJY-SIJXKNKUSA-N. The full InChI is InChI=1S/C26H26ClFN6O4/c1-13(35)31-16-6-8-18-20(10-16)33(32-23(18)25(29)37)12-21(36)34-17-7-5-14(9-17)24(34)26(38)30-11-15-3-2-4-19(27)22(15)28/h2-4,6,8,10,14,17,24H,5,7,9,11-12H2,1H3,(H2,29,37)(H,30,38)(H,31,35)/t14-,17+,24-/m0/s1.

What are the key properties of 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 540.98 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 137362471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).