N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide

C24H21F4N5O3S — CID 71117424

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(S(=O)(=O)Cc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O3S/c1-14-15(12-32(3)30-14)11-31(2)23(34)21-10-29-24(33(21)17-6-4-16(25)5-7-17)37(35,36)13-18-19(26)8-9-20(27)22(18)28/h4-10,12H,11,13H2,1-3H3
InChIKeyLAEFTASYGVWDAI-UHFFFAOYSA-N
MW535.52 g/mol
LogP3.72
Rot. Bonds7

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide (PubChem CID 71117424) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide
PubChem CID71117424
Molecular FormulaC24H21F4N5O3S
Molecular Weight535.52 g/mol
Exact Mass535.13
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(S(=O)(=O)Cc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O3S/c1-14-15(12-32(3)30-14)11-31(2)23(34)21-10-29-24(33(21)17-6-4-16(25)5-7-17)37(35,36)13-18-19(26)8-9-20(27)22(18)28/h4-10,12H,11,13H2,1-3H3
InChIKeyLAEFTASYGVWDAI-UHFFFAOYSA-N
XLogP3.72
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide (CID 71117424) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cnc(S(=O)(=O)Cc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide?
The InChIKey is LAEFTASYGVWDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c1-14-15(12-32(3)30-14)11-31(2)23(34)21-10-29-24(33(21)17-6-4-16(25)5-7-17)37(35,36)13-18-19(26)8-9-20(27)22(18)28/h4-10,12H,11,13H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfonyl]imidazole-4-carboxamide is sourced from PubChem (CID 71117424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).