3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C27H25F4N5O2 — CID 118172654

IUPAC3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3cc(F)ccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H25F4N5O2/c1-13-19(21-20(24(32)37)17-10-9-16(28)11-18(17)34-22(21)25(33)38)23(27(29,30)31)35-36(13)12-14-5-7-15(8-6-14)26(2,3)4/h5-11H,12H2,1-4H3,(H2,32,37)(H2,33,38)
InChIKeyAAEKNMODSLGLFR-UHFFFAOYSA-N
MW527.52 g/mol
LogP5.11
Rot. Bonds5

About 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118172654) has the molecular formula C27H25F4N5O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118172654
Molecular FormulaC27H25F4N5O2
Molecular Weight527.52 g/mol
Exact Mass527.19
IUPAC Name3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3cc(F)ccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H25F4N5O2/c1-13-19(21-20(24(32)37)17-10-9-16(28)11-18(17)34-22(21)25(33)38)23(27(29,30)31)35-36(13)12-14-5-7-15(8-6-14)26(2,3)4/h5-11H,12H2,1-4H3,(H2,32,37)(H2,33,38)
InChIKeyAAEKNMODSLGLFR-UHFFFAOYSA-N
XLogP5.11
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118172654) is 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(-c2c(C(N)=O)nc3cc(F)ccc3c2C(N)=O)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is AAEKNMODSLGLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O2/c1-13-19(21-20(24(32)37)17-10-9-16(28)11-18(17)34-22(21)25(33)38)23(27(29,30)31)35-36(13)12-14-5-7-15(8-6-14)26(2,3)4/h5-11H,12H2,1-4H3,(H2,32,37)(H2,33,38).
What are the key properties of 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 527.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).