6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C28H24F5N5O2 — CID 174815933

IUPAC6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCC3CC3(F)F)cc2)c(C)c1-c1ccc2nc(C(F)(F)F)cc(C(N)=O)c2c1
InChIInChI=1S/C28H24F5N5O2/c1-14-24(18-7-8-22-20(9-18)21(25(34)39)10-23(36-22)28(31,32)33)15(2)38(37-14)13-16-3-5-17(6-4-16)26(40)35-12-19-11-27(19,29)30/h3-10,19H,11-13H2,1-2H3,(H2,34,39)(H,35,40)
InChIKeyWLIBUFCZSFQEBZ-UHFFFAOYSA-N
MW557.52 g/mol
LogP5.27
Rot. Bonds7

About 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 174815933) has the molecular formula C28H24F5N5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID174815933
Molecular FormulaC28H24F5N5O2
Molecular Weight557.52 g/mol
Exact Mass557.19
IUPAC Name6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCC3CC3(F)F)cc2)c(C)c1-c1ccc2nc(C(F)(F)F)cc(C(N)=O)c2c1
InChIInChI=1S/C28H24F5N5O2/c1-14-24(18-7-8-22-20(9-18)21(25(34)39)10-23(36-22)28(31,32)33)15(2)38(37-14)13-16-3-5-17(6-4-16)26(40)35-12-19-11-27(19,29)30/h3-10,19H,11-13H2,1-2H3,(H2,34,39)(H,35,40)
InChIKeyWLIBUFCZSFQEBZ-UHFFFAOYSA-N
XLogP5.27
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bay-876
CID 118191391
c-Met Inhibitor D6808
CID 165437862
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 165430631
Bay-588
CID 124203924
2-(3,4-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 995079
N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
CID 56666496
tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56669553
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 73051086
2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366018
N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366033
N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 122183740
4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methylquinoline-6-carboxamide
CID 132181409

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 174815933) is 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(C(=O)NCC3CC3(F)F)cc2)c(C)c1-c1ccc2nc(C(F)(F)F)cc(C(N)=O)c2c1.
What is the InChIKey of 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is WLIBUFCZSFQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N5O2/c1-14-24(18-7-8-22-20(9-18)21(25(34)39)10-23(36-22)28(31,32)33)15(2)38(37-14)13-16-3-5-17(6-4-16)26(40)35-12-19-11-27(19,29)30/h3-10,19H,11-13H2,1-2H3,(H2,34,39)(H,35,40).
What are the key properties of 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 557.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[(2,2-difluorocyclopropyl)methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 174815933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).