2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide

C17H12ClF3N4O2 — CID 3252409

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(N)=O)c2ccccc2c1=O
InChIInChI=1S/C17H12ClF3N4O2/c1-24(15-13(18)6-9(7-23-15)17(19,20)21)25-8-12(14(22)26)10-4-2-3-5-11(10)16(25)27/h2-8H,1H3,(H2,22,26)
InChIKeyIPPYTNWGGOIMDZ-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.07
Rot. Bonds3

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide (PubChem CID 3252409) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide
PubChem CID3252409
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(N)=O)c2ccccc2c1=O
InChIInChI=1S/C17H12ClF3N4O2/c1-24(15-13(18)6-9(7-23-15)17(19,20)21)25-8-12(14(22)26)10-4-2-3-5-11(10)16(25)27/h2-8H,1H3,(H2,22,26)
InChIKeyIPPYTNWGGOIMDZ-UHFFFAOYSA-N
XLogP3.07
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide (CID 3252409) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide is CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(N)=O)c2ccccc2c1=O.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is IPPYTNWGGOIMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c1-24(15-13(18)6-9(7-23-15)17(19,20)21)25-8-12(14(22)26)10-4-2-3-5-11(10)16(25)27/h2-8H,1H3,(H2,22,26).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 396.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 3252409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).