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

C42H47ClF2N8O4 — CID 166473819

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

N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166473819) has the molecular formula C42H47ClF2N8O4 and a molecular weight of 801.34 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166473819
• Molecular Formula: C42H47ClF2N8O4
• Molecular Weight: 801.34 g/mol
• Exact Mass: 800.34
• IUPAC Name: N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CCOC)nc5-c5ccccc5)c(F)c4F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C42H47ClF2N8O4/c1-6-27(16-17-49(2)3)41(55)51-18-20-52(21-19-51)42(56)31-13-12-29(24-34(31)43)47-40(54)39-46-25-35(50(39)4)32-15-14-30(36(44)37(32)45)33-26-53(22-23-57-5)48-38(33)28-10-8-7-9-11-28/h7-15,24-27H,6,16-23H2,1-5H3,(H,47,54)
• InChIKey: BOHVUKCUNAIKIR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 117.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.34
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166473819) is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CCOC)nc5-c5ccccc5)c(F)c4F)n3C)cc2Cl)CC1.

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

The InChIKey is BOHVUKCUNAIKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClF2N8O4/c1-6-27(16-17-49(2)3)41(55)51-18-20-52(21-19-51)42(56)31-13-12-29(24-34(31)43)47-40(54)39-46-25-35(50(39)4)32-15-14-30(36(44)37(32)45)33-26-53(22-23-57-5)48-38(33)28-10-8-7-9-11-28/h7-15,24-27H,6,16-23H2,1-5H3,(H,47,54).

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

N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 801.34 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-phenylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166473819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).