(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C27H23FN6O3 — CID 136917238

About (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136917238) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136917238
• Molecular Formula: C27H23FN6O3
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.18
• IUPAC Name: (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)cc1OCC
• InChI: InChI=1S/C27H23FN6O3/c1-4-12-37-22-11-8-18(13-23(22)36-5-2)20-14-24(35)31-26-25(20)16(3)33-34(26)27-30-21(15-29-32-27)17-6-9-19(28)10-7-17/h1,6-11,13,15,20H,5,12,14H2,2-3H3,(H,31,35)/t20-/m0/s1
• InChIKey: DOWBZAKEAFXYNE-FQEVSTJZSA-N
• XLogP: 4.06
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136917238) is (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)cc1OCC.

What is the InChIKey of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is DOWBZAKEAFXYNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-4-12-37-22-11-8-18(13-23(22)36-5-2)20-14-24(35)31-26-25(20)16(3)33-34(26)27-30-21(15-29-32-27)17-6-9-19(28)10-7-17/h1,6-11,13,15,20H,5,12,14H2,2-3H3,(H,31,35)/t20-/m0/s1.

What are the key properties of (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 498.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136917238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).