difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol

C59H74F6N8O9S2 — CID 169119509

About difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol

difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol (PubChem CID 169119509) has the molecular formula C59H74F6N8O9S2 and a molecular weight of 1217.41 g/mol. Its IUPAC name is difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol.

Molecular Properties

• Compound Name: difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol
• PubChem CID: 169119509
• Molecular Formula: C59H74F6N8O9S2
• Molecular Weight: 1217.41 g/mol
• Exact Mass: 1216.49
• IUPAC Name: difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol
• SMILES: CCCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC(O)(O)O)n3CCF)CC1.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C(O)(O)O)CC3)cccc2n1CC(F)(F)F.FCF
• InChI: InChI=1S/C31H41FN4O5S.C27H31F3N4O4S.CH2F2/c1-3-6-24(37)21-35-16-12-22(13-17-35)34-27-8-4-9-29-26(27)19-23(36(29)18-14-32)7-5-15-33-28-11-10-25(42-2)20-30(28)41-31(38,39)40;1-38-25-16-20(39-2)8-9-23(25)31-12-4-5-19-15-21-22(6-3-7-24(21)34(19)17-26(28,29)30)32-18-10-13-33(14-11-18)27(35,36)37;2-1-3/h4,8-11,19-20,22,24,33-34,37-40H,3,6,12-18,21H2,1-2H3;3,6-9,15-16,18,31-32,35-37H,10-14,17H2,1-2H3;1H2
• InChIKey: ORDMJZXIVAKZNS-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 224.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.41
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol?

The IUPAC name of difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol (CID 169119509) is difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol.

What is the SMILES notation for difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol?

The canonical SMILES for difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol is CCCC(O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(SC)cc2OC(O)(O)O)n3CCF)CC1.COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(C(O)(O)O)CC3)cccc2n1CC(F)(F)F.FCF.

What is the InChIKey of difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol?

The InChIKey is ORDMJZXIVAKZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O5S.C27H31F3N4O4S.CH2F2/c1-3-6-24(37)21-35-16-12-22(13-17-35)34-27-8-4-9-29-26(27)19-23(36(29)18-14-32)7-5-15-33-28-11-10-25(42-2)20-30(28)41-31(38,39)40;1-38-25-16-20(39-2)8-9-23(25)31-12-4-5-19-15-21-22(6-3-7-24(21)34(19)17-26(28,29)30)32-18-10-13-33(14-11-18)27(35,36)37;2-1-3/h4,8-11,19-20,22,24,33-34,37-40H,3,6,12-18,21H2,1-2H3;3,6-9,15-16,18,31-32,35-37H,10-14,17H2,1-2H3;1H2.

What are the key properties of difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol?

difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol has a molecular weight of 1217.41 g/mol, XLogP of 8.55, 21 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for difluoromethane;[2-[3-[1-(2-fluoroethyl)-4-[[1-(2-hydroxypentyl)piperidin-4-yl]amino]indol-2-yl]prop-2-ynylamino]-5-methylsulfanylphenoxy]methanetriol;[4-[[2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]methanetriol is sourced from PubChem (CID 169119509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).