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

C26H18F4N6O2 — CID 118408744

IUPAC2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1
InChIInChI=1S/C26H18F4N6O2/c1-14(37)21-12-22-18(13-33-21)24(36(35-22)15-6-3-2-4-7-15)34-25(38)17-10-16(23-31-8-5-9-32-23)19(11-20(17)27)26(28,29)30/h2-14,37H,1H3,(H,34,38)
InChIKeyKFUMLBPRQSNFIS-UHFFFAOYSA-N
MW522.46 g/mol
LogP5.34
Rot. Bonds5

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

2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408744) has the molecular formula C26H18F4N6O2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118408744
Molecular FormulaC26H18F4N6O2
Molecular Weight522.46 g/mol
Exact Mass522.14
IUPAC Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1
InChIInChI=1S/C26H18F4N6O2/c1-14(37)21-12-22-18(13-33-21)24(36(35-22)15-6-3-2-4-7-15)34-25(38)17-10-16(23-31-8-5-9-32-23)19(11-20(17)27)26(28,29)30/h2-14,37H,1H3,(H,34,38)
InChIKeyKFUMLBPRQSNFIS-UHFFFAOYSA-N
XLogP5.34
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9862707, Example 41
CID 91933872
US9862707, Example 33
CID 118393878
5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821421
WO2022086828, Example 2
CID 163265561
5-[5-amino-7-(4-fluorophenyl)-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821341
WO2018148626, Example 46
CID 164740584
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
(RS)-N-Cyclopropyl-4-{6-[(3-fluoro-2-hydroxyphenyl)(hydroxy)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737357
4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90463402
US9862707, Example 54
CID 118408705
US9862707, Example 21
CID 118408708
(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-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408744) is 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(O)c1cc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2cn1.
What is the InChIKey of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is KFUMLBPRQSNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O2/c1-14(37)21-12-22-18(13-33-21)24(36(35-22)15-6-3-2-4-7-15)34-25(38)17-10-16(23-31-8-5-9-32-23)19(11-20(17)27)26(28,29)30/h2-14,37H,1H3,(H,34,38).
What are the key properties of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 522.46 g/mol, XLogP of 5.34, 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-c]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).