3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C16H11F3IN5O2 — CID 163250217

IUPAC3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1ncc2nccc(-c3[nH]c4c(c3I)C(=O)NC(C(F)(F)F)C4)c2n1
InChIInChI=1S/C16H11F3IN5O2/c1-27-15-22-5-8-12(25-15)6(2-3-21-8)13-11(20)10-7(23-13)4-9(16(17,18)19)24-14(10)26/h2-3,5,9,23H,4H2,1H3,(H,24,26)
InChIKeyYXCAHSSZCSCFOF-UHFFFAOYSA-N
MW489.20 g/mol
LogP2.85
Rot. Bonds2

About 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163250217) has the molecular formula C16H11F3IN5O2 and a molecular weight of 489.20 g/mol. Its IUPAC name is 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID163250217
Molecular FormulaC16H11F3IN5O2
Molecular Weight489.20 g/mol
Exact Mass488.99
IUPAC Name3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOc1ncc2nccc(-c3[nH]c4c(c3I)C(=O)NC(C(F)(F)F)C4)c2n1
InChIInChI=1S/C16H11F3IN5O2/c1-27-15-22-5-8-12(25-15)6(2-3-21-8)13-11(20)10-7(23-13)4-9(16(17,18)19)24-14(10)26/h2-3,5,9,23H,4H2,1H3,(H,24,26)
InChIKeyYXCAHSSZCSCFOF-UHFFFAOYSA-N
XLogP2.85
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.20
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163249945
3-iodo-2-(6-methoxy-1,7-naphthyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250301
3-(2,3-dichloroanilino)-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250281
2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)-3-iodo-1,5,6,7-tetrahydroindol-4-one
CID 170206613
3-iodo-2-(6-methoxyquinolin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163249855
(2R,5S)-9-(3-fluoro-2-methylanilino)-10-(6-methoxy-1,5-naphthyridin-4-yl)-6,11-diazatricyclo[6.3.0.02,5]undeca-1(8),9-dien-7-one
CID 171398610
(2R,4S)-8-(3-chloro-2-methoxyanilino)-9-[2-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-8-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171399163
(2S,4R)-8-(2-ethyl-3-fluoroanilino)-9-(6-methoxy-1,5-naphthyridin-4-yl)-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398831
3-(3-fluoro-2-methoxyanilino)-2-[6-(2-methoxyethoxy)-1,5-naphthyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398721
tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 163224074
(2S,4R)-8-(3-fluoro-2-methoxyanilino)-9-[6-(oxetan-3-yloxy)-1,5-naphthyridin-4-yl]-5,10-diazatricyclo[5.3.0.02,4]deca-1(7),8-dien-6-one
CID 171398606
(7S)-2-(6-ethoxy-1,5-naphthyridin-4-yl)-3-(3-fluoro-2-methoxyanilino)-7-(fluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398625

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163250217) is 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1ncc2nccc(-c3[nH]c4c(c3I)C(=O)NC(C(F)(F)F)C4)c2n1.
What is the InChIKey of 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is YXCAHSSZCSCFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3IN5O2/c1-27-15-22-5-8-12(25-15)6(2-3-21-8)13-11(20)10-7(23-13)4-9(16(17,18)19)24-14(10)26/h2-3,5,9,23H,4H2,1H3,(H,24,26).
What are the key properties of 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 489.20 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-(2-methoxypyrido[3,2-d]pyrimidin-8-yl)-6-(trifluoromethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163250217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).