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

C36H41ClF2N8O4 — CID 166474255

IUPACN-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCOCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1
InChIInChI=1S/C36H41ClF2N8O4/c1-22-28(21-47(42-22)17-18-51-4)25-7-8-27(32(39)31(25)38)30-20-40-33(44(30)3)34(48)41-24-5-6-26(29(37)19-24)36(50)46-15-13-45(14-16-46)35(49)23-9-11-43(2)12-10-23/h5-8,19-21,23H,9-18H2,1-4H3,(H,41,48)
InChIKeyQNMRXXVIZSQJPE-UHFFFAOYSA-N
MW723.23 g/mol
LogP4.72
Rot. Bonds9

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

N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474255) has the molecular formula C36H41ClF2N8O4 and a molecular weight of 723.23 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID166474255
Molecular FormulaC36H41ClF2N8O4
Molecular Weight723.23 g/mol
Exact Mass722.29
IUPAC NameN-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCOCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1
InChIInChI=1S/C36H41ClF2N8O4/c1-22-28(21-47(42-22)17-18-51-4)25-7-8-27(32(39)31(25)38)30-20-40-33(44(30)3)34(48)41-24-5-6-26(29(37)19-24)36(50)46-15-13-45(14-16-46)35(49)23-9-11-43(2)12-10-23/h5-8,19-21,23H,9-18H2,1-4H3,(H,41,48)
InChIKeyQNMRXXVIZSQJPE-UHFFFAOYSA-N
XLogP4.72
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.23
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166474255) is N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is COCCn1cc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)c(C)n1.
What is the InChIKey of N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is QNMRXXVIZSQJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClF2N8O4/c1-22-28(21-47(42-22)17-18-51-4)25-7-8-27(32(39)31(25)38)30-20-40-33(44(30)3)34(48)41-24-5-6-26(29(37)19-24)36(50)46-15-13-45(14-16-46)35(49)23-9-11-43(2)12-10-23/h5-8,19-21,23H,9-18H2,1-4H3,(H,41,48).
What are the key properties of N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 723.23 g/mol, XLogP of 4.72, 9 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-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).