N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide

C22H17ClF2N4O2 — CID 19512449

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)cnn1C
InChIInChI=1S/C22H17ClF2N4O2/c1-12-16(11-26-29(12)2)19-10-15(14-5-3-4-6-18(14)28-19)21(30)27-13-7-8-20(17(23)9-13)31-22(24)25/h3-11,22H,1-2H3,(H,27,30)
InChIKeyLCNODSDVGZKNHE-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.45
Rot. Bonds5

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512449) has the molecular formula C22H17ClF2N4O2 and a molecular weight of 442.85 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512449
Molecular FormulaC22H17ClF2N4O2
Molecular Weight442.85 g/mol
Exact Mass442.10
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)cnn1C
InChIInChI=1S/C22H17ClF2N4O2/c1-12-16(11-26-29(12)2)19-10-15(14-5-3-4-6-18(14)28-19)21(30)27-13-7-8-20(17(23)9-13)31-22(24)25/h3-11,22H,1-2H3,(H,27,30)
InChIKeyLCNODSDVGZKNHE-UHFFFAOYSA-N
XLogP5.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512449) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)cnn1C.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is LCNODSDVGZKNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O2/c1-12-16(11-26-29(12)2)19-10-15(14-5-3-4-6-18(14)28-19)21(30)27-13-7-8-20(17(23)9-13)31-22(24)25/h3-11,22H,1-2H3,(H,27,30).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 442.85 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).