3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate

C31H36FN7O3S — CID 139298274

About 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate (PubChem CID 139298274) has the molecular formula C31H36FN7O3S and a molecular weight of 605.74 g/mol. Its IUPAC name is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
• PubChem CID: 139298274
• Molecular Formula: C31H36FN7O3S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.26
• IUPAC Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
• SMILES: CN1CCN(CCNC(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
• InChI: InChI=1S/C31H36FN7O3S/c1-37-16-18-38(19-17-37)15-14-34-31(40)41-20-6-7-24-11-12-26(21-28(24)32)42-23-29-35-36-30(43-27-9-3-2-4-10-27)39(29)25-8-5-13-33-22-25/h3,5,8-9,11-13,21-22,27H,2,4,10,14-20,23H2,1H3,(H,34,40)
• InChIKey: JNORBIJKJZRSDQ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

The IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate (CID 139298274) is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate.

What is the SMILES notation for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

The canonical SMILES for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate is CN1CCN(CCNC(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1.

What is the InChIKey of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

The InChIKey is JNORBIJKJZRSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3S/c1-37-16-18-38(19-17-37)15-14-34-31(40)41-20-6-7-24-11-12-26(21-28(24)32)42-23-29-35-36-30(43-27-9-3-2-4-10-27)39(29)25-8-5-13-33-22-25/h3,5,8-9,11-13,21-22,27H,2,4,10,14-20,23H2,1H3,(H,34,40).

What are the key properties of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 605.74 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]prop-2-ynyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 139298274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).