2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C27H19F4N5O3 — CID 118393429

IUPAC2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(nc1-c1ccccc1)CN(C(=O)CO)C2)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H19F4N5O3/c28-20-11-19(27(29,30)31)17(25-32-7-4-8-33-25)10-18(20)26(39)35-21-9-16-12-36(23(38)14-37)13-22(16)34-24(21)15-5-2-1-3-6-15/h1-11,37H,12-14H2,(H,35,39)
InChIKeyZCZAQVBHKPYFMX-UHFFFAOYSA-N
MW537.47 g/mol
LogP4.45
Rot. Bonds5

About 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393429) has the molecular formula C27H19F4N5O3 and a molecular weight of 537.47 g/mol. Its IUPAC name is 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393429
Molecular FormulaC27H19F4N5O3
Molecular Weight537.47 g/mol
Exact Mass537.14
IUPAC Name2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(nc1-c1ccccc1)CN(C(=O)CO)C2)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H19F4N5O3/c28-20-11-19(27(29,30)31)17(25-32-7-4-8-33-25)10-18(20)26(39)35-21-9-16-12-36(23(38)14-37)13-22(16)34-24(21)15-5-2-1-3-6-15/h1-11,37H,12-14H2,(H,35,39)
InChIKeyZCZAQVBHKPYFMX-UHFFFAOYSA-N
XLogP4.45
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393429) is 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1cc2c(nc1-c1ccccc1)CN(C(=O)CO)C2)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is ZCZAQVBHKPYFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O3/c28-20-11-19(27(29,30)31)17(25-32-7-4-8-33-25)10-18(20)26(39)35-21-9-16-12-36(23(38)14-37)13-22(16)34-24(21)15-5-2-1-3-6-15/h1-11,37H,12-14H2,(H,35,39).
What are the key properties of 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 537.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(2-hydroxyacetyl)-2-phenyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).