N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid

C31H33ClF4N6O7 — CID 156807493

About N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid

N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid (PubChem CID 156807493) has the molecular formula C31H33ClF4N6O7 and a molecular weight of 713.09 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid
• PubChem CID: 156807493
• Molecular Formula: C31H33ClF4N6O7
• Molecular Weight: 713.09 g/mol
• Exact Mass: 712.20
• IUPAC Name: N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid
• SMILES: CC(F)(F)C(=O)O.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5CC(O)CN5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C28H29ClF2N6O5.C3H4F2O2/c1-35-21(18-5-6-22(42-2)24(31)23(18)30)14-33-25(35)26(39)34-15-3-4-17(19(29)11-15)27(40)36-7-9-37(10-8-36)28(41)20-12-16(38)13-32-20;1-3(4,5)2(6)7/h3-6,11,14,16,20,32,38H,7-10,12-13H2,1-2H3,(H,34,39);1H3,(H,6,7)/t16?,20-;/m0./s1
• InChIKey: DYLBLSBDMAQJEC-NEXUVNJBSA-N
• XLogP: 3.01
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.09
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid?

The IUPAC name of N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid (CID 156807493) is N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid.

What is the SMILES notation for N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid?

The canonical SMILES for N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid is CC(F)(F)C(=O)O.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5CC(O)CN5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid?

The InChIKey is DYLBLSBDMAQJEC-NEXUVNJBSA-N. The full InChI is InChI=1S/C28H29ClF2N6O5.C3H4F2O2/c1-35-21(18-5-6-22(42-2)24(31)23(18)30)14-33-25(35)26(39)34-15-3-4-17(19(29)11-15)27(40)36-7-9-37(10-8-36)28(41)20-12-16(38)13-32-20;1-3(4,5)2(6)7/h3-6,11,14,16,20,32,38H,7-10,12-13H2,1-2H3,(H,34,39);1H3,(H,6,7)/t16?,20-;/m0./s1.

What are the key properties of N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid?

N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid has a molecular weight of 713.09 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2S)-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2-difluoropropanoic acid is sourced from PubChem (CID 156807493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).