(2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid

C60H72F8N10O9 — CID 167603274

About (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid

(2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (PubChem CID 167603274) has the molecular formula C60H72F8N10O9 and a molecular weight of 1229.28 g/mol. Its IUPAC name is (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• PubChem CID: 167603274
• Molecular Formula: C60H72F8N10O9
• Molecular Weight: 1229.28 g/mol
• Exact Mass: 1228.54
• IUPAC Name: (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)NC[C@H](O)CO)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.NC[C@H](O)CO
• InChI: InChI=1S/C30H35F4N5O4.C27H28F4N4O3.C3H9NO2/c1-38-12-10-25(23(31)16-38)37-24-6-3-7-27-22(24)14-20(39(27)18-30(32,33)34)5-4-11-35-26-9-8-19(13-28(26)43-2)29(42)36-15-21(41)17-40;1-34-12-10-22(20(28)15-34)33-21-6-3-7-24-19(21)14-18(35(24)16-27(29,30)31)5-4-11-32-23-9-8-17(26(36)37)13-25(23)38-2;4-1-3(6)2-5/h3,6-9,13-14,21,23,25,35,37,40-41H,10-12,15-18H2,1-2H3,(H,36,42);3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H,36,37);3,5-6H,1-2,4H2/t21-,23-,25+;20-,22+;3-/m000/s1
• InChIKey: KAJNLWILCJSPHR-NTFCSSPOSA-N
• XLogP: 6.34
• TPSA: 256.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1229.28
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The IUPAC name of (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (CID 167603274) is (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid.

What is the SMILES notation for (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The canonical SMILES for (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid is COc1cc(C(=O)NC[C@H](O)CO)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.NC[C@H](O)CO.

What is the InChIKey of (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

The InChIKey is KAJNLWILCJSPHR-NTFCSSPOSA-N. The full InChI is InChI=1S/C30H35F4N5O4.C27H28F4N4O3.C3H9NO2/c1-38-12-10-25(23(31)16-38)37-24-6-3-7-27-22(24)14-20(39(27)18-30(32,33)34)5-4-11-35-26-9-8-19(13-28(26)43-2)29(42)36-15-21(41)17-40;1-34-12-10-22(20(28)15-34)33-21-6-3-7-24-19(21)14-18(35(24)16-27(29,30)31)5-4-11-32-23-9-8-17(26(36)37)13-25(23)38-2;4-1-3(6)2-5/h3,6-9,13-14,21,23,25,35,37,40-41H,10-12,15-18H2,1-2H3,(H,36,42);3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H,36,37);3,5-6H,1-2,4H2/t21-,23-,25+;20-,22+;3-/m000/s1.

What are the key properties of (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid?

(2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid has a molecular weight of 1229.28 g/mol, XLogP of 6.34, 19 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-aminopropane-1,2-diol;N-[(2S)-2,3-dihydroxypropyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167603274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).