N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

C35H37ClF2N8O5 — CID 166473813

About N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166473813) has the molecular formula C35H37ClF2N8O5 and a molecular weight of 723.18 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166473813
• Molecular Formula: C35H37ClF2N8O5
• Molecular Weight: 723.18 g/mol
• Exact Mass: 722.25
• IUPAC Name: N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCNC(=O)C6)CC5)c(Cl)c4)n3C)c(F)c2F)c1C
• InChI: InChI=1S/C35H37ClF2N8O5/c1-20-26(18-41-46(20)14-15-51-3)23-6-7-25(31(38)30(23)37)28-19-40-32(43(28)2)33(48)42-22-4-5-24(27(36)17-22)35(50)45-12-10-44(11-13-45)34(49)21-8-9-39-29(47)16-21/h4-7,17-19,21H,8-16H2,1-3H3,(H,39,47)(H,42,48)
• InChIKey: HYUFZMYUFDGGNF-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.18
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166473813) is N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCNC(=O)C6)CC5)c(Cl)c4)n3C)c(F)c2F)c1C.

What is the InChIKey of N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is HYUFZMYUFDGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF2N8O5/c1-20-26(18-41-46(20)14-15-51-3)23-6-7-25(31(38)30(23)37)28-19-40-32(43(28)2)33(48)42-22-4-5-24(27(36)17-22)35(50)45-12-10-44(11-13-45)34(49)21-8-9-39-29(47)16-21/h4-7,17-19,21H,8-16H2,1-3H3,(H,39,47)(H,42,48).

What are the key properties of N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 723.18 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(2-oxopiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166473813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).