1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one

C25H25ClFN7O3 — CID 171074884

About 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171074884) has the molecular formula C25H25ClFN7O3 and a molecular weight of 525.97 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171074884
• Molecular Formula: C25H25ClFN7O3
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.17
• IUPAC Name: 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCC(n2nnc(-c3cc(O[C@H](CO)c4ccccn4)c4c(Cl)cnn4c3)c2C)CC1
• InChI: InChI=1S/C25H25ClFN7O3/c1-15(27)25(36)32-9-6-18(7-10-32)34-16(2)23(30-31-34)17-11-21(24-19(26)12-29-33(24)13-17)37-22(14-35)20-5-3-4-8-28-20/h3-5,8,11-13,18,22,35H,1,6-7,9-10,14H2,2H3/t22-/m1/s1
• InChIKey: AZHWRIMONLJBOS-JOCHJYFZSA-N
• XLogP: 3.71
• TPSA: 110.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	3.71
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-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one (CID 171074884) is 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCC(n2nnc(-c3cc(O[C@H](CO)c4ccccn4)c4c(Cl)cnn4c3)c2C)CC1.

What is the InChIKey of 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is AZHWRIMONLJBOS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25ClFN7O3/c1-15(27)25(36)32-9-6-18(7-10-32)34-16(2)23(30-31-34)17-11-21(24-19(26)12-29-33(24)13-17)37-22(14-35)20-5-3-4-8-28-20/h3-5,8,11-13,18,22,35H,1,6-7,9-10,14H2,2H3/t22-/m1/s1.

What are the key properties of 1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[4-[3-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 525.97 g/mol, XLogP of 3.71, 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-chloro-4-[(1S)-2-hydroxy-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171074884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).