4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite

C122H141F17N16O20S — CID 167536797

About 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite

4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite (PubChem CID 167536797) has the molecular formula C122H141F17N16O20S and a molecular weight of 2506.59 g/mol. Its IUPAC name is 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite.

Molecular Properties

• Compound Name: 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite
• PubChem CID: 167536797
• Molecular Formula: C122H141F17N16O20S
• Molecular Weight: 2506.59 g/mol
• Exact Mass: 2505.00
• IUPAC Name: 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite
• SMILES: COC[C@H](O)CN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.COC[C@H](O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COC[C@H](O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COC[C@H](O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)OC)cc2OC)n3CC(F)(F)F)[C@H](F)C1.CSF
• InChI: InChI=1S/C31H36F4N4O5.3C30H34F4N4O5.CH3FS/c1-42-18-22(40)16-38-13-11-26(24(32)17-38)37-25-7-4-8-28-23(25)15-21(39(28)19-31(33,34)35)6-5-12-36-27-10-9-20(30(41)44-3)14-29(27)43-2;3*1-42-17-21(39)15-37-12-10-25(23(31)16-37)36-24-6-3-7-27-22(24)14-20(38(27)18-30(32,33)34)5-4-11-35-26-9-8-19(29(40)41)13-28(26)43-2;1-3-2/h4,7-10,14-15,22,24,26,36-37,40H,11-13,16-19H2,1-3H3;3*3,6-9,13-14,21,23,25,35-36,39H,10-12,15-18H2,1-2H3,(H,40,41);1H3/t22-,24-,26+;21-,23+,25-;2*21-,23-,25+;/m1111./s1
• InChIKey: AQXLFBSCHHUHLD-VOJLBVFCSA-N
• XLogP: 18.14
• TPSA: 421.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 44
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.59
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite?

The IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite (CID 167536797) is 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite.

What is the SMILES notation for 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite?

The canonical SMILES for 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite is COC[C@H](O)CN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@@H](F)C1.COC[C@H](O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COC[C@H](O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)O)cc2OC)n3CC(F)(F)F)[C@H](F)C1.COC[C@H](O)CN1CC[C@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)OC)cc2OC)n3CC(F)(F)F)[C@H](F)C1.CSF.

What is the InChIKey of 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite?

The InChIKey is AQXLFBSCHHUHLD-VOJLBVFCSA-N. The full InChI is InChI=1S/C31H36F4N4O5.3C30H34F4N4O5.CH3FS/c1-42-18-22(40)16-38-13-11-26(24(32)17-38)37-25-7-4-8-28-23(25)15-21(39(28)19-31(33,34)35)6-5-12-36-27-10-9-20(30(41)44-3)14-29(27)43-2;3*1-42-17-21(39)15-37-12-10-25(23(31)16-37)36-24-6-3-7-27-22(24)14-20(38(27)18-30(32,33)34)5-4-11-35-26-9-8-19(29(40)41)13-28(26)43-2;1-3-2/h4,7-10,14-15,22,24,26,36-37,40H,11-13,16-19H2,1-3H3;3*3,6-9,13-14,21,23,25,35-36,39H,10-12,15-18H2,1-2H3,(H,40,41);1H3/t22-,24-,26+;21-,23+,25-;2*21-,23-,25+;/m1111./s1.

What are the key properties of 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite?

4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite has a molecular weight of 2506.59 g/mol, XLogP of 18.14, 44 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3S,4R)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid;bis(4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid);methyl 4-[3-[4-[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate;methyl thiohypofluorite is sourced from PubChem (CID 167536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).