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

C22H14F4N8O2 — CID 118170872

IUPAC3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3cccc(F)c3c2C(N)=O)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C22H14F4N8O2/c1-9-14(19(22(24,25)26)33-34(9)8-13-30-6-10(5-27)7-31-13)16-17(20(28)35)15-11(23)3-2-4-12(15)32-18(16)21(29)36/h2-4,6-7H,8H2,1H3,(H2,28,35)(H2,29,36)
InChIKeyYDJBSMSXMXPQFR-UHFFFAOYSA-N
MW498.40 g/mol
LogP2.47
Rot. Bonds5

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

3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118170872) has the molecular formula C22H14F4N8O2 and a molecular weight of 498.40 g/mol. Its IUPAC name is 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
PubChem CID118170872
Molecular FormulaC22H14F4N8O2
Molecular Weight498.40 g/mol
Exact Mass498.12
IUPAC Name3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(-c2c(C(N)=O)nc3cccc(F)c3c2C(N)=O)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C22H14F4N8O2/c1-9-14(19(22(24,25)26)33-34(9)8-13-30-6-10(5-27)7-31-13)16-17(20(28)35)15-11(23)3-2-4-12(15)32-18(16)21(29)36/h2-4,6-7H,8H2,1H3,(H2,28,35)(H2,29,36)
InChIKeyYDJBSMSXMXPQFR-UHFFFAOYSA-N
XLogP2.47
TPSA166.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide (CID 118170872) is 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is Cc1c(-c2c(C(N)=O)nc3cccc(F)c3c2C(N)=O)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1.
What is the InChIKey of 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is YDJBSMSXMXPQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N8O2/c1-9-14(19(22(24,25)26)33-34(9)8-13-30-6-10(5-27)7-31-13)16-17(20(28)35)15-11(23)3-2-4-12(15)32-18(16)21(29)36/h2-4,6-7H,8H2,1H3,(H2,28,35)(H2,29,36).
What are the key properties of 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide?
3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 498.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118170872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).