1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H27F2N7O3 — CID 171074764

About 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171074764) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 171074764
• Molecular Formula: C26H27F2N7O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2nnc(-c3cc(OCC(C)(O)c4ccc(F)cn4)c4c(F)cnn4c3)c2C)CC1
• InChI: InChI=1S/C26H27F2N7O3/c1-4-23(36)33-9-7-19(8-10-33)35-16(2)24(31-32-35)17-11-21(25-20(28)13-30-34(25)14-17)38-15-26(3,37)22-6-5-18(27)12-29-22/h4-6,11-14,19,37H,1,7-10,15H2,2-3H3
• InChIKey: DAOBXKDYSUYWMN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 110.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 171074764) is 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nnc(-c3cc(OCC(C)(O)c4ccc(F)cn4)c4c(F)cnn4c3)c2C)CC1.

What is the InChIKey of 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DAOBXKDYSUYWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-4-23(36)33-9-7-19(8-10-33)35-16(2)24(31-32-35)17-11-21(25-20(28)13-30-34(25)14-17)38-15-26(3,37)22-6-5-18(27)12-29-22/h4-6,11-14,19,37H,1,7-10,15H2,2-3H3.

What are the key properties of 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 523.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171074764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).