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

C25H17F4N5O2 — CID 118393478

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CNC4=O)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H17F4N5O2/c1-34-8-7-19(33-34)14-9-15(18(26)11-17(14)25(27,28)29)24(36)32-20-10-16-21(12-30-23(16)35)31-22(20)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,30,35)(H,32,36)
InChIKeyWQRLTGYCXGUULM-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.80
Rot. Bonds4

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

2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393478) has the molecular formula C25H17F4N5O2 and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393478
Molecular FormulaC25H17F4N5O2
Molecular Weight495.44 g/mol
Exact Mass495.13
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CNC4=O)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H17F4N5O2/c1-34-8-7-19(33-34)14-9-15(18(26)11-17(14)25(27,28)29)24(36)32-20-10-16-21(12-30-23(16)35)31-22(20)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,30,35)(H,32,36)
InChIKeyWQRLTGYCXGUULM-UHFFFAOYSA-N
XLogP4.80
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.80
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-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide (CID 118393478) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CNC4=O)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is WQRLTGYCXGUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5O2/c1-34-8-7-19(33-34)14-9-15(18(26)11-17(14)25(27,28)29)24(36)32-20-10-16-21(12-30-23(16)35)31-22(20)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,30,35)(H,32,36).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 495.44 g/mol, XLogP of 4.80, 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-(5-oxo-2-phenyl-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).