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

C30H32F2N6O3S — CID 139298450

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

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 139298450) has the molecular formula C30H32F2N6O3S and a molecular weight of 594.69 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]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

• Compound Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate
• PubChem CID: 139298450
• Molecular Formula: C30H32F2N6O3S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.22
• IUPAC Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate
• SMILES: CN1CCC(NC(=O)OCC#Cc2cc(F)c(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
• InChI: InChI=1S/C30H32F2N6O3S/c1-37-14-11-22(12-15-37)34-30(39)40-16-6-7-21-17-26(32)27(18-25(21)31)41-20-28-35-36-29(42-24-9-3-2-4-10-24)38(28)23-8-5-13-33-19-23/h3,5,8-9,13,17-19,22,24H,2,4,10-12,14-16,20H2,1H3,(H,34,39)
• InChIKey: YBCFFJLDKVTSPF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate?

The IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate (CID 139298450) is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)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]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate?

The canonical SMILES for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate is CN1CCC(NC(=O)OCC#Cc2cc(F)c(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]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate?

The InChIKey is YBCFFJLDKVTSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3S/c1-37-14-11-22(12-15-37)34-30(39)40-16-6-7-21-17-26(32)27(18-25(21)31)41-20-28-35-36-29(42-24-9-3-2-4-10-24)38(28)23-8-5-13-33-19-23/h3,5,8-9,13,17-19,22,24H,2,4,10-12,14-16,20H2,1H3,(H,34,39).

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]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate?

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 594.69 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2,5-difluorophenyl]prop-2-ynyl N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 139298450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).