1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide

C24H29F5N4O2S — CID 169126764

About 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide

1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 169126764) has the molecular formula C24H29F5N4O2S and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide
• PubChem CID: 169126764
• Molecular Formula: C24H29F5N4O2S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(C2CCC2)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(S(F)(F)(F)(F)F)c1
• InChI: InChI=1S/C24H29F5N4O2S/c1-14(15-5-3-8-17(9-15)36(25,26,27,28)29)30-24(35)20-13-33(16-6-4-7-16)22(34)10-21(20)31-23-18-11-32(2)12-19(18)23/h3,5,8-10,13-14,16,18-19,23,31H,4,6-7,11-12H2,1-2H3,(H,30,35)/t14-,18-,19+,23?/m1/s1
• InChIKey: JZHYPYVXDDMRFM-NVAMOEAISA-N
• XLogP: 5.69
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide?

The IUPAC name of 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide (CID 169126764) is 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2CCC2)c(=O)cc1NC1[C@H]2CN(C)C[C@@H]12)c1cccc(S(F)(F)(F)(F)F)c1.

What is the InChIKey of 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide?

The InChIKey is JZHYPYVXDDMRFM-NVAMOEAISA-N. The full InChI is InChI=1S/C24H29F5N4O2S/c1-14(15-5-3-8-17(9-15)36(25,26,27,28)29)30-24(35)20-13-33(16-6-4-7-16)22(34)10-21(20)31-23-18-11-32(2)12-19(18)23/h3,5,8-10,13-14,16,18-19,23,31H,4,6-7,11-12H2,1-2H3,(H,30,35)/t14-,18-,19+,23?/m1/s1.

What are the key properties of 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide?

1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxo-N-[(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 169126764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).