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

C21H15ClF2N4O2 — CID 19518362

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)cn1
InChIInChI=1S/C21H15ClF2N4O2/c1-28-11-12(10-25-28)18-9-15(14-4-2-3-5-17(14)27-18)20(29)26-13-6-7-19(16(22)8-13)30-21(23)24/h2-11,21H,1H3,(H,26,29)
InChIKeyZXTCWZVOTIQFOL-UHFFFAOYSA-N
MW428.83 g/mol
LogP5.14
Rot. Bonds5

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

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19518362) has the molecular formula C21H15ClF2N4O2 and a molecular weight of 428.83 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19518362
Molecular FormulaC21H15ClF2N4O2
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCn1cc(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)cn1
InChIInChI=1S/C21H15ClF2N4O2/c1-28-11-12(10-25-28)18-9-15(14-4-2-3-5-17(14)27-18)20(29)26-13-6-7-19(16(22)8-13)30-21(23)24/h2-11,21H,1H3,(H,26,29)
InChIKeyZXTCWZVOTIQFOL-UHFFFAOYSA-N
XLogP5.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.83
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-[2-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529421
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)quinoline-4-carboxamide
CID 995873
2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-(4-methoxy-2-methylphenyl)-4-quinolinecarboxamide
CID 19582704
4-(3-Chloro-4-methoxyphenylamino)-7-(pyridin-4-yl)quinoline-3-carboxamide
CID 44444470
4-(3-Chloro-4-(trifluoromethoxy)phenylamino)-7-(pyridin-4-yl)quinoline-3-carboxamide
CID 44444471
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 71739573
N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 71739707
4-chloro-N-[3-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 71739708
N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155510358
N-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155532196
4-chloro-N-(4-(3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 56649575
3,4-dichloro-N-(4-(3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)benzamide
CID 56649611

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19518362) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide is Cn1cc(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)cn1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is ZXTCWZVOTIQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O2/c1-28-11-12(10-25-28)18-9-15(14-4-2-3-5-17(14)27-18)20(29)26-13-6-7-19(16(22)8-13)30-21(23)24/h2-11,21H,1H3,(H,26,29).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 428.83 g/mol, XLogP of 5.14, 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-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19518362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).