[4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol

C27H31F4N5O5S — CID 169238268

About [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol

[4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol (PubChem CID 169238268) has the molecular formula C27H31F4N5O5S and a molecular weight of 613.63 g/mol. Its IUPAC name is [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol.

Molecular Properties

• Compound Name: [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol
• PubChem CID: 169238268
• Molecular Formula: C27H31F4N5O5S
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.20
• IUPAC Name: [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol
• SMILES: C=S(N)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C(O)(O)O)CC4F)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H31F4N5O5S/c1-41-25-14-18(42(2,32)40)8-9-23(25)33-11-4-5-17-13-19-21(6-3-7-24(19)36(17)16-26(29,30)31)34-22-10-12-35(15-20(22)28)27(37,38)39/h3,6-9,13-14,20,22,33-34,37-39H,2,10-12,15-16H2,1H3,(H2,32,40)
• InChIKey: XEBLITGWMPAEAA-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 145.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol?

The IUPAC name of [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol (CID 169238268) is [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol.

What is the SMILES notation for [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol?

The canonical SMILES for [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol is C=S(N)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C(O)(O)O)CC4F)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol?

The InChIKey is XEBLITGWMPAEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N5O5S/c1-41-25-14-18(42(2,32)40)8-9-23(25)33-11-4-5-17-13-19-21(6-3-7-24(19)36(17)16-26(29,30)31)34-22-10-12-35(15-20(22)28)27(37,38)39/h3,6-9,13-14,20,22,33-34,37-39H,2,10-12,15-16H2,1H3,(H2,32,40).

What are the key properties of [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol?

[4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol has a molecular weight of 613.63 g/mol, XLogP of 2.04, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methoxyanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidin-1-yl]methanetriol is sourced from PubChem (CID 169238268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).