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

C43H50ClF2N9O4Si — CID 166474034

IUPACN-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCN1CCC(C(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ncc(-c5ccc(-c6cnn(COCC[Si](C)(C)C)c6-c6ccccn6)c(F)c5F)n4C)cc3Cl)CC2)CC1
InChIInChI=1S/C43H50ClF2N9O4Si/c1-51-16-13-28(14-17-51)42(57)53-18-20-54(21-19-53)43(58)31-10-9-29(24-34(31)44)50-41(56)40-48-26-36(52(40)2)32-12-11-30(37(45)38(32)46)33-25-49-55(27-59-22-23-60(3,4)5)39(33)35-8-6-7-15-47-35/h6-12,15,24-26,28H,13-14,16-23,27H2,1-5H3,(H,50,56)
InChIKeyFNDJDJFPIXDBEK-UHFFFAOYSA-N
MW858.47 g/mol
LogP7.14
Rot. Bonds12

About N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474034) has the molecular formula C43H50ClF2N9O4Si and a molecular weight of 858.47 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID166474034
Molecular FormulaC43H50ClF2N9O4Si
Molecular Weight858.47 g/mol
Exact Mass857.34
IUPAC NameN-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCN1CCC(C(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ncc(-c5ccc(-c6cnn(COCC[Si](C)(C)C)c6-c6ccccn6)c(F)c5F)n4C)cc3Cl)CC2)CC1
InChIInChI=1S/C43H50ClF2N9O4Si/c1-51-16-13-28(14-17-51)42(57)53-18-20-54(21-19-53)43(58)31-10-9-29(24-34(31)44)50-41(56)40-48-26-36(52(40)2)32-12-11-30(37(45)38(32)46)33-25-49-55(27-59-22-23-60(3,4)5)39(33)35-8-6-7-15-47-35/h6-12,15,24-26,28H,13-14,16-23,27H2,1-5H3,(H,50,56)
InChIKeyFNDJDJFPIXDBEK-UHFFFAOYSA-N
XLogP7.14
TPSA130.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.47
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166474034) is N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is CN1CCC(C(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ncc(-c5ccc(-c6cnn(COCC[Si](C)(C)C)c6-c6ccccn6)c(F)c5F)n4C)cc3Cl)CC2)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is FNDJDJFPIXDBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClF2N9O4Si/c1-51-16-13-28(14-17-51)42(57)53-18-20-54(21-19-53)43(58)31-10-9-29(24-34(31)44)50-41(56)40-48-26-36(52(40)2)32-12-11-30(37(45)38(32)46)33-25-49-55(27-59-22-23-60(3,4)5)39(33)35-8-6-7-15-47-35/h6-12,15,24-26,28H,13-14,16-23,27H2,1-5H3,(H,50,56).
What are the key properties of N-[3-chloro-4-[4-(1-methylpiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 858.47 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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-[5-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).