8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide

C21H14F2N4O — CID 70852962

IUPAC8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide
SMILESO=C(Nc1ccncn1)c1ccc2cccc(-c3cccc(C(F)F)c3)c2n1
InChIInChI=1S/C21H14F2N4O/c22-20(23)15-5-1-4-14(11-15)16-6-2-3-13-7-8-17(26-19(13)16)21(28)27-18-9-10-24-12-25-18/h1-12,20H,(H,24,25,27,28)
InChIKeyDFVMMGBJJXKZLH-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.88
Rot. Bonds4

About 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide

8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide (PubChem CID 70852962) has the molecular formula C21H14F2N4O and a molecular weight of 376.37 g/mol. Its IUPAC name is 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide.

Molecular Properties

Compound Name8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide
PubChem CID70852962
Molecular FormulaC21H14F2N4O
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide
SMILESO=C(Nc1ccncn1)c1ccc2cccc(-c3cccc(C(F)F)c3)c2n1
InChIInChI=1S/C21H14F2N4O/c22-20(23)15-5-1-4-14(11-15)16-6-2-3-13-7-8-17(26-19(13)16)21(28)27-18-9-10-24-12-25-18/h1-12,20H,(H,24,25,27,28)
InChIKeyDFVMMGBJJXKZLH-UHFFFAOYSA-N
XLogP4.88
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-amino-N-pyrimidin-4-ylquinoline-2-carboxamide
CID 110487208
8-[3-(difluoromethoxy)phenyl]-N-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 70853145
N-pyridin-3-yl-8-[3-(trifluoromethoxy)phenyl]quinoline-2-carboxamide
CID 70852951
N-pyrazin-2-yl-8-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoline-2-carboxamide
CID 70853008
N-[6-(2,3-dihydroxypropoxy)pyrazin-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70853158
N-(2-morpholin-4-yl-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70853123
N-[2-(2,3-dihydroxypropoxy)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 70852931
2-[3-(difluoromethyl)phenyl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]quinoline-8-carboxamide
CID 58154754
4-[3-(difluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 171433762
8-(2-fluorophenyl)-N-pyridin-3-ylquinoline-2-carboxamide
CID 70853134
3-(3-quinolin-8-ylphenyl)butanoic acid
CID 82543049
N-naphthalen-2-ylpyrimidine-4-carboxamide
CID 140508314

Frequently Asked Questions

What is the IUPAC name of 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide?
The IUPAC name of 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide (CID 70852962) is 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide.
What is the SMILES notation for 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide?
The canonical SMILES for 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide is O=C(Nc1ccncn1)c1ccc2cccc(-c3cccc(C(F)F)c3)c2n1.
What is the InChIKey of 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide?
The InChIKey is DFVMMGBJJXKZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O/c22-20(23)15-5-1-4-14(11-15)16-6-2-3-13-7-8-17(26-19(13)16)21(28)27-18-9-10-24-12-25-18/h1-12,20H,(H,24,25,27,28).
What are the key properties of 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide?
8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide has a molecular weight of 376.37 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(difluoromethyl)phenyl]-N-pyrimidin-4-ylquinoline-2-carboxamide is sourced from PubChem (CID 70852962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).