4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

C27H23F4N5O2 — CID 140770548

IUPAC4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C27H23F4N5O2/c1-14-23(34-26(38)18-12-21(25(32)37)33-20-7-3-6-19(28)22(18)20)24(27(29,30)31)35-36(14)13-15-8-10-17(11-9-15)16-4-2-5-16/h3,6-12,16H,2,4-5,13H2,1H3,(H2,32,37)(H,34,38)
InChIKeyWIJRFJZJJMMDGY-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.56
Rot. Bonds6

About 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide

4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 140770548) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
PubChem CID140770548
Molecular FormulaC27H23F4N5O2
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Name4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C27H23F4N5O2/c1-14-23(34-26(38)18-12-21(25(32)37)33-20-7-3-6-19(28)22(18)20)24(27(29,30)31)35-36(14)13-15-8-10-17(11-9-15)16-4-2-5-16/h3,6-12,16H,2,4-5,13H2,1H3,(H2,32,37)(H,34,38)
InChIKeyWIJRFJZJJMMDGY-UHFFFAOYSA-N
XLogP5.56
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 140770548) is 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cccc(F)c23)c(C(F)(F)F)nn1Cc1ccc(C2CCC2)cc1.
What is the InChIKey of 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is WIJRFJZJJMMDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c1-14-23(34-26(38)18-12-21(25(32)37)33-20-7-3-6-19(28)22(18)20)24(27(29,30)31)35-36(14)13-15-8-10-17(11-9-15)16-4-2-5-16/h3,6-12,16H,2,4-5,13H2,1H3,(H2,32,37)(H,34,38).
What are the key properties of 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 525.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4-cyclobutylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 140770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).