N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C53H51F12N7O8S3 — CID 130361788

About N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130361788) has the molecular formula C53H51F12N7O8S3 and a molecular weight of 1238.21 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 130361788
• Molecular Formula: C53H51F12N7O8S3
• Molecular Weight: 1238.21 g/mol
• Exact Mass: 1237.28
• IUPAC Name: N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)Cc4ccc5c(cc(C#CCNc6ccc(S(C)(=O)=O)cc6OC(F)(F)F)n5CC(F)(F)F)c4NC4CCS(=O)(=O)CC4)cc2OC(F)(F)F)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C53H51F12N7O8S3/c1-70-22-16-34(17-23-70)68-42-8-3-9-45-40(42)26-36(71(45)31-50(54,55)56)6-4-20-67-44-14-12-39(29-48(44)80-53(63,64)65)83(77,78)30-33-10-15-46-41(49(33)69-35-18-24-82(75,76)25-19-35)27-37(72(46)32-51(57,58)59)7-5-21-66-43-13-11-38(81(2,73)74)28-47(43)79-52(60,61)62/h3,8-15,26-29,34-35,66-69H,16-25,30-32H2,1-2H3
• InChIKey: XMRNLALCPWHSTC-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 182.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.21
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130361788) is N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(=O)(=O)Cc4ccc5c(cc(C#CCNc6ccc(S(C)(=O)=O)cc6OC(F)(F)F)n5CC(F)(F)F)c4NC4CCS(=O)(=O)CC4)cc2OC(F)(F)F)n3CC(F)(F)F)CC1.

What is the InChIKey of N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is XMRNLALCPWHSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51F12N7O8S3/c1-70-22-16-34(17-23-70)68-42-8-3-9-45-40(42)26-36(71(45)31-50(54,55)56)6-4-20-67-44-14-12-39(29-48(44)80-53(63,64)65)83(77,78)30-33-10-15-46-41(49(33)69-35-18-24-82(75,76)25-19-35)27-37(72(46)32-51(57,58)59)7-5-21-66-43-13-11-38(81(2,73)74)28-47(43)79-52(60,61)62/h3,8-15,26-29,34-35,66-69H,16-25,30-32H2,1-2H3.

What are the key properties of N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1238.21 g/mol, XLogP of 10.32, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothian-4-yl)-5-[[4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-(trifluoromethoxy)phenyl]sulfonylmethyl]-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130361788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).