N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide

C20H18ClF3N6O — CID 66576209

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)cn1CC(F)F
InChIInChI=1S/C20H18ClF3N6O/c1-11(26-20(31)18-9-29(10-19(23)24)12(2)27-18)8-30-4-3-17(28-30)13-5-15(21)14(7-25)16(22)6-13/h3-6,9,11,19H,8,10H2,1-2H3,(H,26,31)/t11-/m0/s1
InChIKeyJCWUPLFCYJTNNV-NSHDSACASA-N
MW450.85 g/mol
LogP3.80
Rot. Bonds7

About N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide (PubChem CID 66576209) has the molecular formula C20H18ClF3N6O and a molecular weight of 450.85 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide
PubChem CID66576209
Molecular FormulaC20H18ClF3N6O
Molecular Weight450.85 g/mol
Exact Mass450.12
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)cn1CC(F)F
InChIInChI=1S/C20H18ClF3N6O/c1-11(26-20(31)18-9-29(10-19(23)24)12(2)27-18)8-30-4-3-17(28-30)13-5-15(21)14(7-25)16(22)6-13/h3-6,9,11,19H,8,10H2,1-2H3,(H,26,31)/t11-/m0/s1
InChIKeyJCWUPLFCYJTNNV-NSHDSACASA-N
XLogP3.80
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide (CID 66576209) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide is Cc1nc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)cn1CC(F)F.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide?
The InChIKey is JCWUPLFCYJTNNV-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClF3N6O/c1-11(26-20(31)18-9-29(10-19(23)24)12(2)27-18)8-30-4-3-17(28-30)13-5-15(21)14(7-25)16(22)6-13/h3-6,9,11,19H,8,10H2,1-2H3,(H,26,31)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2,2-difluoroethyl)-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 66576209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).