5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide

C29H30FN7O2 — CID 121403943

IUPAC5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NCC2CCN(C)CC2)c(=O)n1-c1cccc(CF)c1
InChIInChI=1S/C29H30FN7O2/c1-20-27(26-10-13-33-37(26)24-8-6-21(18-31)7-9-24)36(28(38)32-19-22-11-14-34(2)15-12-22)29(39)35(20)25-5-3-4-23(16-25)17-30/h3-10,13,16,22H,11-12,14-15,17,19H2,1-2H3,(H,32,38)
InChIKeyVTDFDQDLRLSHBP-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.04
Rot. Bonds6

About 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide

5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide (PubChem CID 121403943) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide.

Molecular Properties

Compound Name5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide
PubChem CID121403943
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Name5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NCC2CCN(C)CC2)c(=O)n1-c1cccc(CF)c1
InChIInChI=1S/C29H30FN7O2/c1-20-27(26-10-13-33-37(26)24-8-6-21(18-31)7-9-24)36(28(38)32-19-22-11-14-34(2)15-12-22)29(39)35(20)25-5-3-4-23(16-25)17-30/h3-10,13,16,22H,11-12,14-15,17,19H2,1-2H3,(H,32,38)
InChIKeyVTDFDQDLRLSHBP-UHFFFAOYSA-N
XLogP4.04
TPSA100.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide?
The IUPAC name of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide (CID 121403943) is 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide.
What is the SMILES notation for 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide?
The canonical SMILES for 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NCC2CCN(C)CC2)c(=O)n1-c1cccc(CF)c1.
What is the InChIKey of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide?
The InChIKey is VTDFDQDLRLSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-20-27(26-10-13-33-37(26)24-8-6-21(18-31)7-9-24)36(28(38)32-19-22-11-14-34(2)15-12-22)29(39)35(20)25-5-3-4-23(16-25)17-30/h3-10,13,16,22H,11-12,14-15,17,19H2,1-2H3,(H,32,38).
What are the key properties of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide?
5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide is sourced from PubChem (CID 121403943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).