4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C23H15F4N7O2 — CID 118191135

IUPAC4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)nc1
InChIInChI=1S/C23H15F4N7O2/c1-11-19(20(23(25,26)27)33-34(11)10-12-2-4-14(8-28)30-9-12)32-22(36)16-7-18(21(29)35)31-17-6-13(24)3-5-15(16)17/h2-7,9H,10H2,1H3,(H2,29,35)(H,32,36)
InChIKeyDIUBJJWEUNXJGN-UHFFFAOYSA-N
MW497.41 g/mol
LogP3.56
Rot. Bonds5

About 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118191135) has the molecular formula C23H15F4N7O2 and a molecular weight of 497.41 g/mol. Its IUPAC name is 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118191135
Molecular FormulaC23H15F4N7O2
Molecular Weight497.41 g/mol
Exact Mass497.12
IUPAC Name4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)nc1
InChIInChI=1S/C23H15F4N7O2/c1-11-19(20(23(25,26)27)33-34(11)10-12-2-4-14(8-28)30-9-12)32-22(36)16-7-18(21(29)35)31-17-6-13(24)3-5-15(16)17/h2-7,9H,10H2,1H3,(H2,29,35)(H,32,36)
InChIKeyDIUBJJWEUNXJGN-UHFFFAOYSA-N
XLogP3.56
TPSA139.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118191135) is 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)nc1.
What is the InChIKey of 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is DIUBJJWEUNXJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N7O2/c1-11-19(20(23(25,26)27)33-34(11)10-12-2-4-14(8-28)30-9-12)32-22(36)16-7-18(21(29)35)31-17-6-13(24)3-5-15(16)17/h2-7,9H,10H2,1H3,(H2,29,35)(H,32,36).
What are the key properties of 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 497.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(6-cyano-3-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118191135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).