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

C23H19ClF2N4O2 — CID 19511535

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)c(C)n1
InChIInChI=1S/C23H19ClF2N4O2/c1-3-30-12-17(13(2)29-30)20-11-16(15-6-4-5-7-19(15)28-20)22(31)27-14-8-9-21(18(24)10-14)32-23(25)26/h4-12,23H,3H2,1-2H3,(H,27,31)
InChIKeyBLDYBOYJAGJIIA-UHFFFAOYSA-N
MW456.88 g/mol
LogP5.93
Rot. Bonds6

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

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19511535) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19511535
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)c(C)n1
InChIInChI=1S/C23H19ClF2N4O2/c1-3-30-12-17(13(2)29-30)20-11-16(15-6-4-5-7-19(15)28-20)22(31)27-14-8-9-21(18(24)10-14)32-23(25)26/h4-12,23H,3H2,1-2H3,(H,27,31)
InChIKeyBLDYBOYJAGJIIA-UHFFFAOYSA-N
XLogP5.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 55.93
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-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19511535) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c3ccccc3n2)c(C)n1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is BLDYBOYJAGJIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c1-3-30-12-17(13(2)29-30)20-11-16(15-6-4-5-7-19(15)28-20)22(31)27-14-8-9-21(18(24)10-14)32-23(25)26/h4-12,23H,3H2,1-2H3,(H,27,31).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 456.88 g/mol, XLogP of 5.93, 6 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-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19511535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).