4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide

C29H35F4N5O5S — CID 156712103

About 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide

4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide (PubChem CID 156712103) has the molecular formula C29H35F4N5O5S and a molecular weight of 641.69 g/mol. Its IUPAC name is 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
• PubChem CID: 156712103
• Molecular Formula: C29H35F4N5O5S
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.23
• IUPAC Name: 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide
• SMILES: COC[C@H](O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1
• InChI: InChI=1S/C29H35F4N5O5S/c1-42-17-20(39)15-37-12-10-25(23(30)16-37)36-24-6-3-7-27-22(24)13-19(38(27)18-29(31,32)33)5-4-11-35-26-9-8-21(44(34,40)41)14-28(26)43-2/h3,6-9,13-14,20,23,25,35-36,39H,10-12,15-18H2,1-2H3,(H2,34,40,41)/t20-,23-,25?/m1/s1
• InChIKey: IYZXIBOITZANNQ-IIMRKJFHSA-N
• XLogP: 3.15
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The IUPAC name of 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide (CID 156712103) is 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide.

What is the SMILES notation for 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The canonical SMILES for 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide is COC[C@H](O)CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(S(N)(=O)=O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.

What is the InChIKey of 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

The InChIKey is IYZXIBOITZANNQ-IIMRKJFHSA-N. The full InChI is InChI=1S/C29H35F4N5O5S/c1-42-17-20(39)15-37-12-10-25(23(30)16-37)36-24-6-3-7-27-22(24)13-19(38(27)18-29(31,32)33)5-4-11-35-26-9-8-21(44(34,40)41)14-28(26)43-2/h3,6-9,13-14,20,23,25,35-36,39H,10-12,15-18H2,1-2H3,(H2,34,40,41)/t20-,23-,25?/m1/s1.

What are the key properties of 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide?

4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide has a molecular weight of 641.69 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 156712103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).