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

C30H33ClF2N6O5 — CID 156807476

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

N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807476) has the molecular formula C30H33ClF2N6O5 and a molecular weight of 631.08 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 156807476
• Molecular Formula: C30H33ClF2N6O5
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.22
• IUPAC Name: N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: CC[C@@]1(O)CN[C@H](C(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ncc(-c5ccc(OC)c(F)c5F)n4C)cc3Cl)CC2)C1
• InChI: InChI=1S/C30H33ClF2N6O5/c1-4-30(43)14-21(35-16-30)29(42)39-11-9-38(10-12-39)28(41)18-6-5-17(13-20(18)31)36-27(40)26-34-15-22(37(26)2)19-7-8-23(44-3)25(33)24(19)32/h5-8,13,15,21,35,43H,4,9-12,14,16H2,1-3H3,(H,36,40)/t21-,30-/m0/s1
• InChIKey: IUCPAWIVMAFHSQ-JRPXNJEYSA-N
• XLogP: 3.07
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807476) is N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is CC[C@@]1(O)CN[C@H](C(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ncc(-c5ccc(OC)c(F)c5F)n4C)cc3Cl)CC2)C1.

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

The InChIKey is IUCPAWIVMAFHSQ-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H33ClF2N6O5/c1-4-30(43)14-21(35-16-30)29(42)39-11-9-38(10-12-39)28(41)18-6-5-17(13-20(18)31)36-27(40)26-34-15-22(37(26)2)19-7-8-23(44-3)25(33)24(19)32/h5-8,13,15,21,35,43H,4,9-12,14,16H2,1-3H3,(H,36,40)/t21-,30-/m0/s1.

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

N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 631.08 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2S,4S)-4-ethyl-4-hydroxypyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).