[(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid

C30H30F2N6O3 — CID 174225747

About [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid

[(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid (PubChem CID 174225747) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid
• PubChem CID: 174225747
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)O)C3)cc(NC(=O)c3cc(-c4ccc(C(F)F)cc4)ccn3)c2)cn1
• InChI: InChI=1S/C30H30F2N6O3/c1-19-15-38(18-34-19)26-12-20(16-37-10-2-3-24(17-37)36-30(40)41)11-25(14-26)35-29(39)27-13-23(8-9-33-27)21-4-6-22(7-5-21)28(31)32/h4-9,11-15,18,24,28,36H,2-3,10,16-17H2,1H3,(H,35,39)(H,40,41)/t24-/m0/s1
• InChIKey: VPZRQBWFSWUFGG-DEOSSOPVSA-N
• XLogP: 5.66
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid (CID 174225747) is [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid is Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)O)C3)cc(NC(=O)c3cc(-c4ccc(C(F)F)cc4)ccn3)c2)cn1.

What is the InChIKey of [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid?

The InChIKey is VPZRQBWFSWUFGG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-19-15-38(18-34-19)26-12-20(16-37-10-2-3-24(17-37)36-30(40)41)11-25(14-26)35-29(39)27-13-23(8-9-33-27)21-4-6-22(7-5-21)28(31)32/h4-9,11-15,18,24,28,36H,2-3,10,16-17H2,1H3,(H,35,39)(H,40,41)/t24-/m0/s1.

What are the key properties of [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid?

[(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid has a molecular weight of 560.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 174225747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).