2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

C25H18F4N6O2 — CID 118408708

IUPAC2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C25H18F4N6O2/c1-13(36)14-9-21-22(30-12-14)23(35(34-21)15-5-3-2-4-6-15)32-24(37)17-10-16(20-7-8-31-33-20)18(11-19(17)26)25(27,28)29/h2-13,36H,1H3,(H,31,33)(H,32,37)
InChIKeyVIEPNYKJTHZVAG-UHFFFAOYSA-N
MW510.45 g/mol
LogP5.27
Rot. Bonds5

About 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118408708) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118408708
Molecular FormulaC25H18F4N6O2
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C25H18F4N6O2/c1-13(36)14-9-21-22(30-12-14)23(35(34-21)15-5-3-2-4-6-15)32-24(37)17-10-16(20-7-8-31-33-20)18(11-19(17)26)25(27,28)29/h2-13,36H,1H3,(H,31,33)(H,32,37)
InChIKeyVIEPNYKJTHZVAG-UHFFFAOYSA-N
XLogP5.27
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 118408708) is 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is CC(O)c1cnc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.
What is the InChIKey of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is VIEPNYKJTHZVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c1-13(36)14-9-21-22(30-12-14)23(35(34-21)15-5-3-2-4-6-15)32-24(37)17-10-16(20-7-8-31-33-20)18(11-19(17)26)25(27,28)29/h2-13,36H,1H3,(H,31,33)(H,32,37).
What are the key properties of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 510.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).