4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide

C21H15F7N4O2 — CID 177050279

IUPAC4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
SMILESO=C(NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C21H15F7N4O2/c22-13-4-3-12(8-17(13)34-21(26,27)28)19(33)30-14-2-1-7-32-16(14)10-15(31-32)11-5-6-29-18(9-11)20(23,24)25/h3-6,8-10,14H,1-2,7H2,(H,30,33)
InChIKeyQSJHRYJINLQDMQ-UHFFFAOYSA-N
MW488.36 g/mol
LogP5.27
Rot. Bonds4

About 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide

4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (PubChem CID 177050279) has the molecular formula C21H15F7N4O2 and a molecular weight of 488.36 g/mol. Its IUPAC name is 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
PubChem CID177050279
Molecular FormulaC21H15F7N4O2
Molecular Weight488.36 g/mol
Exact Mass488.11
IUPAC Name4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
SMILESO=C(NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1ccc(F)c(OC(F)(F)F)c1
InChIInChI=1S/C21H15F7N4O2/c22-13-4-3-12(8-17(13)34-21(26,27)28)19(33)30-14-2-1-7-32-16(14)10-15(31-32)11-5-6-29-18(9-11)20(23,24)25/h3-6,8-10,14H,1-2,7H2,(H,30,33)
InChIKeyQSJHRYJINLQDMQ-UHFFFAOYSA-N
XLogP5.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
The IUPAC name of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (CID 177050279) is 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
The canonical SMILES for 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is O=C(NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc21)c1ccc(F)c(OC(F)(F)F)c1.
What is the InChIKey of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
The InChIKey is QSJHRYJINLQDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N4O2/c22-13-4-3-12(8-17(13)34-21(26,27)28)19(33)30-14-2-1-7-32-16(14)10-15(31-32)11-5-6-29-18(9-11)20(23,24)25/h3-6,8-10,14H,1-2,7H2,(H,30,33).
What are the key properties of 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide has a molecular weight of 488.36 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is sourced from PubChem (CID 177050279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).