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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Related Compounds

3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
5-[3-(4-chloroanilino)prop-2-enoyl]-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 3646201
3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2765328
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-hydroxybenzoyl)-N-methylpiperazine-1-carboxamide
CID 166230829
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-2-oxoacetamide
CID 3270209
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione
CID 5175730
3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103596180
ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 3820699
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-2-phenyl-3-thiophen-2-ylprop-2-enehydrazide
CID 1485137
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-N-methylcyclohexane-1,4-diamine
CID 79115291
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2418811
(3S)-3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazinyl]-3H-2-benzofuran-1-one
CID 6976639

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).