3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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

C63H79F9N10O9 — CID 167647222

About 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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

3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 167647222) has the molecular formula C63H79F9N10O9 and a molecular weight of 1292.37 g/mol. Its IUPAC name is 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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: 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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: 167647222
• Molecular Formula: C63H79F9N10O9
• Molecular Weight: 1292.37 g/mol
• Exact Mass: 1291.60
• IUPAC Name: 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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: COC(CN)CO.COc1cc(C(=O)NCC(CO)OC)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.[2H]CF
• InChI: InChI=1S/C31H37F4N5O4.C27H28F4N4O3.C4H11NO2.CH3F/c1-39-13-11-26(24(32)17-39)38-25-7-4-8-28-23(25)15-21(40(28)19-31(33,34)35)6-5-12-36-27-10-9-20(14-29(27)44-3)30(42)37-16-22(18-41)43-2;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;1-7-4(2-5)3-6;1-2/h4,7-10,14-15,22,24,26,36,38,41H,11-13,16-19H2,1-3H3,(H,37,42);3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H,36,37);4,6H,2-3,5H2,1H3;1H3/t22?,24-,26+;20-,22+;;/m00../s1/i;;;1D
• InChIKey: QBBSNMPQHCWDFS-SZNCZAKJSA-N
• XLogP: 8.23
• TPSA: 234.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1292.37
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	9
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 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 167647222) is 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 COC(CN)CO.COc1cc(C(=O)NCC(CO)OC)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.[2H]CF.

What is the InChIKey of 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 QBBSNMPQHCWDFS-SZNCZAKJSA-N. The full InChI is InChI=1S/C31H37F4N5O4.C27H28F4N4O3.C4H11NO2.CH3F/c1-39-13-11-26(24(32)17-39)38-25-7-4-8-28-23(25)15-21(40(28)19-31(33,34)35)6-5-12-36-27-10-9-20(14-29(27)44-3)30(42)37-16-22(18-41)43-2;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;1-7-4(2-5)3-6;1-2/h4,7-10,14-15,22,24,26,36,38,41H,11-13,16-19H2,1-3H3,(H,37,42);3,6-9,13-14,20,22,32-33H,10-12,15-16H2,1-2H3,(H,36,37);4,6H,2-3,5H2,1H3;1H3/t22?,24-,26+;20-,22+;;/m00../s1/i;;;1D.

What are the key properties of 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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?

3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 1292.37 g/mol, XLogP of 8.23, 21 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-methoxypropan-1-ol;deuterio(fluoro)methane;4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(3-hydroxy-2-methoxypropyl)-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 167647222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).