2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C25H16F4N6O2 — CID 118393828

IUPAC2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2cc(CO)ncc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C25H16F4N6O2/c26-20-11-19(25(27,28)29)16(22-30-7-4-8-31-22)10-17(20)24(37)33-23-18-9-14(13-36)32-12-21(18)34-35(23)15-5-2-1-3-6-15/h1-12,36H,13H2,(H,33,37)
InChIKeyJBVLGMMFEXDTQL-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.78
Rot. Bonds5

About 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393828) has the molecular formula C25H16F4N6O2 and a molecular weight of 508.44 g/mol. Its IUPAC name is 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393828
Molecular FormulaC25H16F4N6O2
Molecular Weight508.44 g/mol
Exact Mass508.13
IUPAC Name2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2cc(CO)ncc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C25H16F4N6O2/c26-20-11-19(25(27,28)29)16(22-30-7-4-8-31-22)10-17(20)24(37)33-23-18-9-14(13-36)32-12-21(18)34-35(23)15-5-2-1-3-6-15/h1-12,36H,13H2,(H,33,37)
InChIKeyJBVLGMMFEXDTQL-UHFFFAOYSA-N
XLogP4.78
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393828) is 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2cc(CO)ncc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is JBVLGMMFEXDTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O2/c26-20-11-19(25(27,28)29)16(22-30-7-4-8-31-22)10-17(20)24(37)33-23-18-9-14(13-36)32-12-21(18)34-35(23)15-5-2-1-3-6-15/h1-12,36H,13H2,(H,33,37).
What are the key properties of 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 508.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(hydroxymethyl)-2-phenylpyrazolo[3,4-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).