N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide

C24H22ClFN8O2 — CID 66576286

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cn2cc(NC(=O)N(C)C)ccc2n1
InChIInChI=1S/C24H22ClFN8O2/c1-14(11-34-7-6-20(31-34)15-8-18(25)17(10-27)19(26)9-15)28-23(35)21-13-33-12-16(4-5-22(33)30-21)29-24(36)32(2)3/h4-9,12-14H,11H2,1-3H3,(H,28,35)(H,29,36)/t14-/m0/s1
InChIKeyIHSQLTAWFUKHIY-AWEZNQCLSA-N
MW508.95 g/mol
LogP3.77
Rot. Bonds6

About N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 66576286) has the molecular formula C24H22ClFN8O2 and a molecular weight of 508.95 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[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]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID66576286
Molecular FormulaC24H22ClFN8O2
Molecular Weight508.95 g/mol
Exact Mass508.15
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide
SMILESC[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cn2cc(NC(=O)N(C)C)ccc2n1
InChIInChI=1S/C24H22ClFN8O2/c1-14(11-34-7-6-20(31-34)15-8-18(25)17(10-27)19(26)9-15)28-23(35)21-13-33-12-16(4-5-22(33)30-21)29-24(36)32(2)3/h4-9,12-14H,11H2,1-3H3,(H,28,35)(H,29,36)/t14-/m0/s1
InChIKeyIHSQLTAWFUKHIY-AWEZNQCLSA-N
XLogP3.77
TPSA120.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-6-(dimethylcarbamoylamino)imidazo[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]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide (CID 66576286) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[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]-6-(dimethylcarbamoylamino)imidazo[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]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide is C[C@@H](Cn1ccc(-c2cc(F)c(C#N)c(Cl)c2)n1)NC(=O)c1cn2cc(NC(=O)N(C)C)ccc2n1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is IHSQLTAWFUKHIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClFN8O2/c1-14(11-34-7-6-20(31-34)15-8-18(25)17(10-27)19(26)9-15)28-23(35)21-13-33-12-16(4-5-22(33)30-21)29-24(36)32(2)3/h4-9,12-14H,11H2,1-3H3,(H,28,35)(H,29,36)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 508.95 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-6-(dimethylcarbamoylamino)imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 66576286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).