[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate

C25H26F3N5O4S — CID 143787994

About [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate

[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate (PubChem CID 143787994) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate
• PubChem CID: 143787994
• Molecular Formula: C25H26F3N5O4S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.17
• IUPAC Name: [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(OC1C=C(c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)C=CC1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N5O4S/c26-25(27,28)38(34,35)37-21-6-3-5-18(17-21)22-7-4-8-23-30-24(31-33(22)23)29-19-9-11-20(12-10-19)36-16-15-32-13-1-2-14-32/h3-5,7-12,17,21H,1-2,6,13-16H2,(H,29,31)
• InChIKey: LORXLRADNGAWNY-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?

The IUPAC name of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate (CID 143787994) is [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate.

What is the SMILES notation for [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?

The canonical SMILES for [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate is O=S(=O)(OC1C=C(c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)C=CC1)C(F)(F)F.

What is the InChIKey of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?

The InChIKey is LORXLRADNGAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c26-25(27,28)38(34,35)37-21-6-3-5-18(17-21)22-7-4-8-23-30-24(31-33(22)23)29-19-9-11-20(12-10-19)36-16-15-32-13-1-2-14-32/h3-5,7-12,17,21H,1-2,6,13-16H2,(H,29,31).

What are the key properties of [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?

[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate has a molecular weight of 549.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 143787994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).