2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

C23H18F3N5O2 — CID 118172328

IUPAC2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2c(F)cccc2F)c(C)c1NC(=O)c1cc(C(N)=O)c2c(F)cccc2n1
InChIInChI=1S/C23H18F3N5O2/c1-11-21(12(2)31(30-11)10-14-15(24)5-3-6-16(14)25)29-23(33)19-9-13(22(27)32)20-17(26)7-4-8-18(20)28-19/h3-9H,10H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyKQFGHGMXVGPTTF-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.86
Rot. Bonds5

About 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118172328) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
PubChem CID118172328
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1nn(Cc2c(F)cccc2F)c(C)c1NC(=O)c1cc(C(N)=O)c2c(F)cccc2n1
InChIInChI=1S/C23H18F3N5O2/c1-11-21(12(2)31(30-11)10-14-15(24)5-3-6-16(14)25)29-23(33)19-9-13(22(27)32)20-17(26)7-4-8-18(20)28-19/h3-9H,10H2,1-2H3,(H2,27,32)(H,29,33)
InChIKeyKQFGHGMXVGPTTF-UHFFFAOYSA-N
XLogP3.86
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-N-[1-[(3-carbamoylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 140770534
N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethylquinoline-4-carboxamide
CID 118170908
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
2-N-[3,5-dimethyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118171978
2-N-[3,5-dimethyl-1-[(3-methylsulfonylphenyl)methyl]pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172240
4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 140770548
5-fluoro-4-N-[5-methyl-1-[(3-methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172118
4-N-[1-[(2-cyano-5-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
CID 140770524
2-N-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172437
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 118172328) is 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is Cc1nn(Cc2c(F)cccc2F)c(C)c1NC(=O)c1cc(C(N)=O)c2c(F)cccc2n1.
What is the InChIKey of 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is KQFGHGMXVGPTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-11-21(12(2)31(30-11)10-14-15(24)5-3-6-16(14)25)29-23(33)19-9-13(22(27)32)20-17(26)7-4-8-18(20)28-19/h3-9H,10H2,1-2H3,(H2,27,32)(H,29,33).
What are the key properties of 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 453.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).