N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C21H14F4N4O2 — CID 176618929

IUPACN-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNc1cc(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)ccn1
InChIInChI=1S/C21H14F4N4O2/c22-13-7-11(6-12(9-13)21(23,24)25)19(30)28-15-3-1-2-14-17(15)18(29-20(14)31)10-4-5-27-16(26)8-10/h1-9,18H,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyUEOYKGAJFRVQFU-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.91
Rot. Bonds3

About N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618929) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176618929
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC NameN-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNc1cc(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)ccn1
InChIInChI=1S/C21H14F4N4O2/c22-13-7-11(6-12(9-13)21(23,24)25)19(30)28-15-3-1-2-14-17(15)18(29-20(14)31)10-4-5-27-16(26)8-10/h1-9,18H,(H2,26,27)(H,28,30)(H,29,31)
InChIKeyUEOYKGAJFRVQFU-UHFFFAOYSA-N
XLogP3.91
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-(3-naphthalen-2-yl-1-oxo-2,3-dihydroisoindol-4-yl)-5-(trifluoromethyl)benzamide
CID 166821555
N-[3-(azetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822822
N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620032
N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619725
3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 176620151
N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619662
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[(3S)-6-bromo-3-(2,3-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821655
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821940
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619138
N-[6-bromo-3-(2-chloro-3-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822701
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618929) is N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Nc1cc(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)ccn1.
What is the InChIKey of N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is UEOYKGAJFRVQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c22-13-7-11(6-12(9-13)21(23,24)25)19(30)28-15-3-1-2-14-17(15)18(29-20(14)31)10-4-5-27-16(26)8-10/h1-9,18H,(H2,26,27)(H,28,30)(H,29,31).
What are the key properties of N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 430.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).