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

C21H15ClF2N6O — CID 66576439

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1nc2ccccn2c1F
InChIInChI=1S/C21H15ClF2N6O/c1-12(26-21(31)19-20(24)30-6-3-2-4-18(30)27-19)11-29-7-5-17(28-29)13-8-15(22)14(10-25)16(23)9-13/h2-9,12H,11H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyYCTOKFGCTIWREW-LBPRGKRZSA-N
MW440.84 g/mol
LogP3.82
Rot. Bonds5

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

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 66576439) has the molecular formula C21H15ClF2N6O and a molecular weight of 440.84 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID66576439
Molecular FormulaC21H15ClF2N6O
Molecular Weight440.84 g/mol
Exact Mass440.10
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1nc2ccccn2c1F
InChIInChI=1S/C21H15ClF2N6O/c1-12(26-21(31)19-20(24)30-6-3-2-4-18(30)27-19)11-29-7-5-17(28-29)13-8-15(22)14(10-25)16(23)9-13/h2-9,12H,11H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyYCTOKFGCTIWREW-LBPRGKRZSA-N
XLogP3.82
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 53.82
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]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide (CID 66576439) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide is C[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1nc2ccccn2c1F.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is YCTOKFGCTIWREW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15ClF2N6O/c1-12(26-21(31)19-20(24)30-6-3-2-4-18(30)27-19)11-29-7-5-17(28-29)13-8-15(22)14(10-25)16(23)9-13/h2-9,12H,11H2,1H3,(H,26,31)/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]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 440.84 g/mol, XLogP of 3.82, 5 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]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 66576439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).