1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C26H24ClFN6O3 — CID 129229585

About 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229585) has the molecular formula C26H24ClFN6O3 and a molecular weight of 522.97 g/mol. Its IUPAC name is 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 129229585
• Molecular Formula: C26H24ClFN6O3
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C3CC[C@@H](C3)C2C(=O)NCc2cc3c(Cl)c[nH]c3cc2F)c2ccccc12
• InChI: InChI=1S/C26H24ClFN6O3/c27-18-11-30-20-9-19(28)14(8-17(18)20)10-31-26(37)24-13-5-6-15(7-13)34(24)22(35)12-33-21-4-2-1-3-16(21)23(32-33)25(29)36/h1-4,8-9,11,13,15,24,30H,5-7,10,12H2,(H2,29,36)(H,31,37)/t13-,15?,24?/m0/s1
• InChIKey: TUNSCVDXWNXVKW-ZDIAELGESA-N
• XLogP: 3.10
• TPSA: 126.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229585) is 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C3CC[C@@H](C3)C2C(=O)NCc2cc3c(Cl)c[nH]c3cc2F)c2ccccc12.

What is the InChIKey of 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is TUNSCVDXWNXVKW-ZDIAELGESA-N. The full InChI is InChI=1S/C26H24ClFN6O3/c27-18-11-30-20-9-19(28)14(8-17(18)20)10-31-26(37)24-13-5-6-15(7-13)34(24)22(35)12-33-21-4-2-1-3-16(21)23(32-33)25(29)36/h1-4,8-9,11,13,15,24,30H,5-7,10,12H2,(H2,29,36)(H,31,37)/t13-,15?,24?/m0/s1.

What are the key properties of 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 522.97 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-3-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).