2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C26H19F4N5O2 — CID 122609287

IUPAC2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)ccc4c(CO)cnn34)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H19F4N5O2/c1-34-10-9-22(33-34)18-11-19(21(27)12-20(18)26(28,29)30)25(37)32-24-17(15-5-3-2-4-6-15)7-8-23-16(14-36)13-31-35(23)24/h2-13,36H,14H2,1H3,(H,32,37)
InChIKeyNZEMBUDDHUVSNR-UHFFFAOYSA-N
MW509.46 g/mol
LogP5.30
Rot. Bonds5

About 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 122609287) has the molecular formula C26H19F4N5O2 and a molecular weight of 509.46 g/mol. Its IUPAC name is 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID122609287
Molecular FormulaC26H19F4N5O2
Molecular Weight509.46 g/mol
Exact Mass509.15
IUPAC Name2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)ccc4c(CO)cnn34)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H19F4N5O2/c1-34-10-9-22(33-34)18-11-19(21(27)12-20(18)26(28,29)30)25(37)32-24-17(15-5-3-2-4-6-15)7-8-23-16(14-36)13-31-35(23)24/h2-13,36H,14H2,1H3,(H,32,37)
InChIKeyNZEMBUDDHUVSNR-UHFFFAOYSA-N
XLogP5.30
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 122609287) is 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)ccc4c(CO)cnn34)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is NZEMBUDDHUVSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O2/c1-34-10-9-22(33-34)18-11-19(21(27)12-20(18)26(28,29)30)25(37)32-24-17(15-5-3-2-4-6-15)7-8-23-16(14-36)13-31-35(23)24/h2-13,36H,14H2,1H3,(H,32,37).
What are the key properties of 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 509.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122609287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).