4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C29H28F4N6O3 — CID 158744063

IUPAC4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(=O)CCCN(C)C)cc1
InChIInChI=1S/C29H28F4N6O3/c1-16-25(36-28(42)21-14-23(27(34)41)35-22-13-19(30)10-11-20(21)22)26(29(31,32)33)37-39(16)15-17-6-8-18(9-7-17)24(40)5-4-12-38(2)3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H2,34,41)(H,36,42)
InChIKeyIMQVAHALTKHLLZ-UHFFFAOYSA-N
MW584.57 g/mol
LogP4.82
Rot. Bonds10

About 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 158744063) has the molecular formula C29H28F4N6O3 and a molecular weight of 584.57 g/mol. Its IUPAC name is 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID158744063
Molecular FormulaC29H28F4N6O3
Molecular Weight584.57 g/mol
Exact Mass584.22
IUPAC Name4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(=O)CCCN(C)C)cc1
InChIInChI=1S/C29H28F4N6O3/c1-16-25(36-28(42)21-14-23(27(34)41)35-22-13-19(30)10-11-20(21)22)26(29(31,32)33)37-39(16)15-17-6-8-18(9-7-17)24(40)5-4-12-38(2)3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H2,34,41)(H,36,42)
InChIKeyIMQVAHALTKHLLZ-UHFFFAOYSA-N
XLogP4.82
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
2-N-[1-[(4-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172557
N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
CID 159947517
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118191156
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 126561232
6,7-difluoro-4-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172340
4-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 126561323
2-N-[1-[(2,6-difluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172672
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
7-fluoro-4-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171139
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 158744063) is 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(=O)CCCN(C)C)cc1.
What is the InChIKey of 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is IMQVAHALTKHLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O3/c1-16-25(36-28(42)21-14-23(27(34)41)35-22-13-19(30)10-11-20(21)22)26(29(31,32)33)37-39(16)15-17-6-8-18(9-7-17)24(40)5-4-12-38(2)3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H2,34,41)(H,36,42).
What are the key properties of 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 584.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[[4-[4-(dimethylamino)butanoyl]phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 158744063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).