N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

C40H48ClF2N9O5 — CID 166473956

About N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166473956) has the molecular formula C40H48ClF2N9O5 and a molecular weight of 808.33 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166473956
• Molecular Formula: C40H48ClF2N9O5
• Molecular Weight: 808.33 g/mol
• Exact Mass: 807.34
• IUPAC Name: N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(=O)NC6CCOC6)nc5C)c(F)c4F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C40H48ClF2N9O5/c1-6-25(11-13-48(3)4)39(55)50-14-16-51(17-15-50)40(56)29-8-7-26(19-32(29)41)46-38(54)37-44-20-33(49(37)5)30-10-9-28(35(42)36(30)43)31-21-52(47-24(31)2)22-34(53)45-27-12-18-57-23-27/h7-10,19-21,25,27H,6,11-18,22-23H2,1-5H3,(H,45,53)(H,46,54)
• InChIKey: HCGLWRVVVUVRLL-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 146.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.33
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166473956) is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(=O)NC6CCOC6)nc5C)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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is HCGLWRVVVUVRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClF2N9O5/c1-6-25(11-13-48(3)4)39(55)50-14-16-51(17-15-50)40(56)29-8-7-26(19-32(29)41)46-38(54)37-44-20-33(49(37)5)30-10-9-28(35(42)36(30)43)31-21-52(47-24(31)2)22-34(53)45-27-12-18-57-23-27/h7-10,19-21,25,27H,6,11-18,22-23H2,1-5H3,(H,45,53)(H,46,54).

What are the key properties of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 808.33 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-methyl-1-[2-oxo-2-(oxolan-3-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166473956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).