6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C24H18ClF4N5O3 — CID 118171983

IUPAC6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(OC(F)(F)F)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc2cc(F)c(Cl)cc12
InChIInChI=1S/C24H18ClF4N5O3/c1-11-21(12(2)34(33-11)10-13-3-5-14(6-4-13)37-24(27,28)29)32-23(36)16-8-20(22(30)35)31-19-9-18(26)17(25)7-15(16)19/h3-9H,10H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeySMBRCOKBPKBTAL-UHFFFAOYSA-N
MW535.89 g/mol
LogP5.14
Rot. Bonds6

About 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171983) has the molecular formula C24H18ClF4N5O3 and a molecular weight of 535.89 g/mol. Its IUPAC name is 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171983
Molecular FormulaC24H18ClF4N5O3
Molecular Weight535.89 g/mol
Exact Mass535.10
IUPAC Name6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2ccc(OC(F)(F)F)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc2cc(F)c(Cl)cc12
InChIInChI=1S/C24H18ClF4N5O3/c1-11-21(12(2)34(33-11)10-13-3-5-14(6-4-13)37-24(27,28)29)32-23(36)16-8-20(22(30)35)31-19-9-18(26)17(25)7-15(16)19/h3-9H,10H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeySMBRCOKBPKBTAL-UHFFFAOYSA-N
XLogP5.14
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.89
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-difluoro-4-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172340
6-chloro-4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171239
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
5-methyl-4-N-[5-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126562297
6,8-dichloro-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171304
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118191156
N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
CID 118171295
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
7-fluoro-4-N-[5-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172414
N-[1-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
CID 118171132
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
6-chloro-7-fluoro-4-N-[5-methyl-1-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172287

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118171983) is 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1nn(Cc2ccc(OC(F)(F)F)cc2)c(C)c1NC(=O)c1cc(C(N)=O)nc2cc(F)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is SMBRCOKBPKBTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N5O3/c1-11-21(12(2)34(33-11)10-13-3-5-14(6-4-13)37-24(27,28)29)32-23(36)16-8-20(22(30)35)31-19-9-18(26)17(25)7-15(16)19/h3-9H,10H2,1-2H3,(H2,30,35)(H,32,36).
What are the key properties of 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 535.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).