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

C35H39Cl2FN8O4 — CID 166474162

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

5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474162) has the molecular formula C35H39Cl2FN8O4 and a molecular weight of 725.65 g/mol. Its IUPAC name is 5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166474162
• Molecular Formula: C35H39Cl2FN8O4
• Molecular Weight: 725.65 g/mol
• Exact Mass: 724.25
• IUPAC Name: 5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(Cl)c4)n3C)c(Cl)c2F)c1C
• InChI: InChI=1S/C35H39Cl2FN8O4/c1-21-27(19-41-46(21)16-17-50-3)24-6-7-26(30(37)31(24)38)29-20-40-32(43(29)2)33(47)42-23-4-5-25(28(36)18-23)35(49)45-14-12-44(13-15-45)34(48)22-8-10-39-11-9-22/h4-7,18-20,22,39H,8-17H2,1-3H3,(H,42,47)
• InChIKey: IUBPFKVAHITNGB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 166474162) is 5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for 5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(Cl)c4)n3C)c(Cl)c2F)c1C.

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

The InChIKey is IUBPFKVAHITNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2FN8O4/c1-21-27(19-41-46(21)16-17-50-3)24-6-7-26(30(37)31(24)38)29-20-40-32(43(29)2)33(47)42-23-4-5-25(28(36)18-23)35(49)45-14-12-44(13-15-45)34(48)22-8-10-39-11-9-22/h4-7,18-20,22,39H,8-17H2,1-3H3,(H,42,47).

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

5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 725.65 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).