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

C26H18F4N6O2 — CID 118394050

IUPAC2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C26H18F4N6O2/c1-14(37)15-10-21-22(33-13-15)24(36(35-21)16-6-3-2-4-7-16)34-25(38)18-11-17(23-31-8-5-9-32-23)19(12-20(18)27)26(28,29)30/h2-14,37H,1H3,(H,34,38)
InChIKeyVSURVMCTULXSGU-UHFFFAOYSA-N
MW522.46 g/mol
LogP5.34
Rot. Bonds5

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

2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118394050) 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-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118394050
Molecular FormulaC26H18F4N6O2
Molecular Weight522.46 g/mol
Exact Mass522.14
IUPAC Name2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C26H18F4N6O2/c1-14(37)15-10-21-22(33-13-15)24(36(35-21)16-6-3-2-4-7-16)34-25(38)18-11-17(23-31-8-5-9-32-23)19(12-20(18)27)26(28,29)30/h2-14,37H,1H3,(H,34,38)
InChIKeyVSURVMCTULXSGU-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118394050) is 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]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-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(O)c1cnc2c(NC(=O)c3cc(-c4ncccn4)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-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is VSURVMCTULXSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O2/c1-14(37)15-10-21-22(33-13-15)24(36(35-21)16-6-3-2-4-7-16)34-25(38)18-11-17(23-31-8-5-9-32-23)19(12-20(18)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-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(1-hydroxyethyl)-2-phenylpyrazolo[4,3-b]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-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).