2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide

C25H19F4N5O — CID 118393355

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CNC4)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H19F4N5O/c1-34-8-7-20(33-34)16-10-17(19(26)11-18(16)25(27,28)29)24(35)32-21-9-15-12-30-13-22(15)31-23(21)14-5-3-2-4-6-14/h2-11,30H,12-13H2,1H3,(H,32,35)
InChIKeyFFFZHBIQBHSNDK-UHFFFAOYSA-N
MW481.45 g/mol
LogP5.16
Rot. Bonds4

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393355) has the molecular formula C25H19F4N5O and a molecular weight of 481.45 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393355
Molecular FormulaC25H19F4N5O
Molecular Weight481.45 g/mol
Exact Mass481.15
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CNC4)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H19F4N5O/c1-34-8-7-20(33-34)16-10-17(19(26)11-18(16)25(27,28)29)24(35)32-21-9-15-12-30-13-22(15)31-23(21)14-5-3-2-4-6-14/h2-11,30H,12-13H2,1H3,(H,32,35)
InChIKeyFFFZHBIQBHSNDK-UHFFFAOYSA-N
XLogP5.16
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide (CID 118393355) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CNC4)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is FFFZHBIQBHSNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O/c1-34-8-7-20(33-34)16-10-17(19(26)11-18(16)25(27,28)29)24(35)32-21-9-15-12-30-13-22(15)31-23(21)14-5-3-2-4-6-14/h2-11,30H,12-13H2,1H3,(H,32,35).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 481.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).