1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C28H32FN5O3 — CID 167491504

About 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 167491504) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 167491504
• Molecular Formula: C28H32FN5O3
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.25
• IUPAC Name: 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CCCC[C@H]1C2[C@H]1C[C@@H](C(=O)NCc1cccc(C)c1F)N2C(=O)Cn1nc(C(N)=O)c2ccccc21
• InChI: InChI=1S/C28H32FN5O3/c1-3-4-10-18-20-13-22(28(37)31-14-17-9-7-8-16(2)24(17)29)34(26(18)20)23(35)15-33-21-12-6-5-11-19(21)25(32-33)27(30)36/h5-9,11-12,18,20,22,26H,3-4,10,13-15H2,1-2H3,(H2,30,36)(H,31,37)/t18-,20+,22+,26?/m1/s1
• InChIKey: KTYLXHBFRWMHBN-IKEIYQKPSA-N
• XLogP: 3.30
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 167491504) is 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is CCCC[C@H]1C2[C@H]1C[C@@H](C(=O)NCc1cccc(C)c1F)N2C(=O)Cn1nc(C(N)=O)c2ccccc21.

What is the InChIKey of 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is KTYLXHBFRWMHBN-IKEIYQKPSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-3-4-10-18-20-13-22(28(37)31-14-17-9-7-8-16(2)24(17)29)34(26(18)20)23(35)15-33-21-12-6-5-11-19(21)25(32-33)27(30)36/h5-9,11-12,18,20,22,26H,3-4,10,13-15H2,1-2H3,(H2,30,36)(H,31,37)/t18-,20+,22+,26?/m1/s1.

What are the key properties of 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 167491504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).