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

C26H20F4N6O2 — CID 118393878

IUPAC2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C26H20F4N6O2/c1-14(37)15-10-22-23(31-13-15)24(36(34-22)16-6-4-3-5-7-16)32-25(38)18-11-17(21-8-9-35(2)33-21)19(12-20(18)27)26(28,29)30/h3-14,37H,1-2H3,(H,32,38)
InChIKeyCDGQZCLRDVGCPS-UHFFFAOYSA-N
MW524.48 g/mol
LogP5.28
Rot. Bonds5

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

2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393878) has the molecular formula C26H20F4N6O2 and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393878
Molecular FormulaC26H20F4N6O2
Molecular Weight524.48 g/mol
Exact Mass524.16
IUPAC Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C26H20F4N6O2/c1-14(37)15-10-22-23(31-13-15)24(36(34-22)16-6-4-3-5-7-16)32-25(38)18-11-17(21-8-9-35(2)33-21)19(12-20(18)27)26(28,29)30/h3-14,37H,1-2H3,(H,32,38)
InChIKeyCDGQZCLRDVGCPS-UHFFFAOYSA-N
XLogP5.28
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9862707, Example 41
CID 91933872
N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
US9862707, Example 5
CID 118394045
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
6-Tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridyl]-3-(hydroxymethyl)-2-pyridyl]-8-fluoro-phthalazin-1-one
CID 86683952
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
US9862707, Example 10
CID 118393886
US9862707, Example 99
CID 118394006
US9862707, Example 54
CID 118408705
US9862707, Example 21
CID 118408708
US9862707, Example 87
CID 118408747
(S or R)-2-fluoro-N-(1-(4-fluorophenyl)-3-(5-(1-hydroxyethyl)pyrimidin-2-yl)-1H-pyrazol-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408911

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393878) is 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(O)c1cnc2c(NC(=O)c3cc(-c4ccn(C)n4)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-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is CDGQZCLRDVGCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O2/c1-14(37)15-10-22-23(31-13-15)24(36(34-22)16-6-4-3-5-7-16)32-25(38)18-11-17(21-8-9-35(2)33-21)19(12-20(18)27)26(28,29)30/h3-14,37H,1-2H3,(H,32,38).
What are the key properties of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 524.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).