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

C20H19ClF2N6O — CID 66576365

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-fluoroethyl)-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)cn1CCF
InChIInChI=1S/C20H19ClF2N6O/c1-12(25-20(30)19-11-28(6-4-22)13(2)26-19)10-29-5-3-18(27-29)14-7-16(21)15(9-24)17(23)8-14/h3,5,7-8,11-12H,4,6,10H2,1-2H3,(H,25,30)/t12-/m0/s1
InChIKeyHJQVTZAEHCCFLC-LBPRGKRZSA-N
MW432.86 g/mol
LogP3.51
Rot. Bonds7

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

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-fluoroethyl)-2-methylimidazole-4-carboxamide (PubChem CID 66576365) has the molecular formula C20H19ClF2N6O and a molecular weight of 432.86 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-fluoroethyl)-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-fluoroethyl)-2-methylimidazole-4-carboxamide
PubChem CID66576365
Molecular FormulaC20H19ClF2N6O
Molecular Weight432.86 g/mol
Exact Mass432.13
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-fluoroethyl)-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)cn1CCF
InChIInChI=1S/C20H19ClF2N6O/c1-12(25-20(30)19-11-28(6-4-22)13(2)26-19)10-29-5-3-18(27-29)14-7-16(21)15(9-24)17(23)8-14/h3,5,7-8,11-12H,4,6,10H2,1-2H3,(H,25,30)/t12-/m0/s1
InChIKeyHJQVTZAEHCCFLC-LBPRGKRZSA-N
XLogP3.51
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9884868, Example 116''
CID 122510890
4-(azetidine-1-carbonyl)-N-[(7R)-2-(3-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414903
4-(azetidine-1-carbonyl)-N-[(7R)-2-(2-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165415022
1-(4-chloro-3-(trifluoromethyl)benzyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 51346910
1-(2-chlorophenethyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 53321553
1-(3-chlorobenzyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 53324214
N-[(1R)-1-(4-chlorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 164611515
N-[(1S)-1-(4-chlorophenyl)ethyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 164618055
(S)-N-{1-[3-(3-Chloro-4-cyano-5-fluorophenyl)-1H-pyrazol-1-yl]propan-2-yl}-2-methyl-1H-imidazole-4-carboxamide
CID 66576597
(S)-N-(1-(3-(3-chloro-4-cyano-5-fluorophenyl)-1H-pyrazol-1-yl)propan-2-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 70657399
US10626103, Example 57
CID 118626637
US10626103, Example 81
CID 118626688

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-fluoroethyl)-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-fluoroethyl)-2-methylimidazole-4-carboxamide (CID 66576365) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-fluoroethyl)-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-fluoroethyl)-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-fluoroethyl)-2-methylimidazole-4-carboxamide is Cc1nc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)cn1CCF.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-fluoroethyl)-2-methylimidazole-4-carboxamide?
The InChIKey is HJQVTZAEHCCFLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClF2N6O/c1-12(25-20(30)19-11-28(6-4-22)13(2)26-19)10-29-5-3-18(27-29)14-7-16(21)15(9-24)17(23)8-14/h3,5,7-8,11-12H,4,6,10H2,1-2H3,(H,25,30)/t12-/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-fluoroethyl)-2-methylimidazole-4-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-fluoroethyl)-2-methylimidazole-4-carboxamide has a molecular weight of 432.86 g/mol, XLogP of 3.51, 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-fluoroethyl)-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 66576365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).