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

C24H16F4N6O3 — CID 118172265

IUPAC3-[1-(1,3-benzoxazol-2-ylmethyl)-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)nn1Cc1nc2ccccc2o1
InChIInChI=1S/C24H16F4N6O3/c1-10-17(19-18(22(29)35)12-7-6-11(25)8-14(12)32-20(19)23(30)36)21(24(26,27)28)33-34(10)9-16-31-13-4-2-3-5-15(13)37-16/h2-8H,9H2,1H3,(H2,29,35)(H2,30,36)
InChIKeyVLHPTGNLGBVBGD-UHFFFAOYSA-N
MW512.42 g/mol
LogP3.95
Rot. Bonds5

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

3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118172265) has the molecular formula C24H16F4N6O3 and a molecular weight of 512.42 g/mol. Its IUPAC name is 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118172265
Molecular FormulaC24H16F4N6O3
Molecular Weight512.42 g/mol
Exact Mass512.12
IUPAC Name3-[1-(1,3-benzoxazol-2-ylmethyl)-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)nn1Cc1nc2ccccc2o1
InChIInChI=1S/C24H16F4N6O3/c1-10-17(19-18(22(29)35)12-7-6-11(25)8-14(12)32-20(19)23(30)36)21(24(26,27)28)33-34(10)9-16-31-13-4-2-3-5-15(13)37-16/h2-8H,9H2,1H3,(H2,29,35)(H2,30,36)
InChIKeyVLHPTGNLGBVBGD-UHFFFAOYSA-N
XLogP3.95
TPSA142.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118172265) is 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-(1,3-benzoxazol-2-ylmethyl)-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)nn1Cc1nc2ccccc2o1.
What is the InChIKey of 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is VLHPTGNLGBVBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N6O3/c1-10-17(19-18(22(29)35)12-7-6-11(25)8-14(12)32-20(19)23(30)36)21(24(26,27)28)33-34(10)9-16-31-13-4-2-3-5-15(13)37-16/h2-8H,9H2,1H3,(H2,29,35)(H2,30,36).
What are the key properties of 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 512.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzoxazol-2-ylmethyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118172265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).