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

C21H20ClFN6O — CID 66576210

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cn(C)c(C2CC2)n1
InChIInChI=1S/C21H20ClFN6O/c1-12(25-21(30)19-11-28(2)20(26-19)13-3-4-13)10-29-6-5-18(27-29)14-7-16(22)15(9-24)17(23)8-14/h5-8,11-13H,3-4,10H2,1-2H3,(H,25,30)/t12-/m0/s1
InChIKeyNARWBDJQJADNID-LBPRGKRZSA-N
MW426.88 g/mol
LogP3.64
Rot. Bonds6

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

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide (PubChem CID 66576210) has the molecular formula C21H20ClFN6O and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide
PubChem CID66576210
Molecular FormulaC21H20ClFN6O
Molecular Weight426.88 g/mol
Exact Mass426.14
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cn(C)c(C2CC2)n1
InChIInChI=1S/C21H20ClFN6O/c1-12(25-21(30)19-11-28(2)20(26-19)13-3-4-13)10-29-6-5-18(27-29)14-7-16(22)15(9-24)17(23)8-14/h5-8,11-13H,3-4,10H2,1-2H3,(H,25,30)/t12-/m0/s1
InChIKeyNARWBDJQJADNID-LBPRGKRZSA-N
XLogP3.64
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.64
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]-2-cyclopropyl-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide (CID 66576210) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-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]-2-cyclopropyl-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide is C[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cn(C)c(C2CC2)n1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide?
The InChIKey is NARWBDJQJADNID-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20ClFN6O/c1-12(25-21(30)19-11-28(2)20(26-19)13-3-4-13)10-29-6-5-18(27-29)14-7-16(22)15(9-24)17(23)8-14/h5-8,11-13H,3-4,10H2,1-2H3,(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]-2-cyclopropyl-1-methylimidazole-4-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-cyclopropyl-1-methylimidazole-4-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 3.64, 6 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]-2-cyclopropyl-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 66576210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).