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

C62H76F8N10O9 — CID 167641147

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

1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (PubChem CID 167641147) has the molecular formula C62H76F8N10O9 and a molecular weight of 1257.33 g/mol. Its IUPAC name is 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-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: 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• PubChem CID: 167641147
• Molecular Formula: C62H76F8N10O9
• Molecular Weight: 1257.33 g/mol
• Exact Mass: 1256.57
• IUPAC Name: 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
• SMILES: COCC(O)CN.COCC(O)CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C)C[C@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H37F4N5O4.C27H28F4N4O3.C4H11NO2/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(41)18-43-2;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;1-7-3-4(6)2-5/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/t22?,24-,26+;20-,22+;/m11./s1
• InChIKey: PEGULMRAHLIYAN-MOMPEBQJSA-N
• XLogP: 7.65
• TPSA: 234.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1257.33
LogP ≤ 5	7.65
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 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-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 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid (CID 167641147) is 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-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 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-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 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid is COCC(O)CN.COCC(O)CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C)C[C@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.COc1cc(C(=O)O)ccc1NCC#Cc1cc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2n1CC(F)(F)F.

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

The InChIKey is PEGULMRAHLIYAN-MOMPEBQJSA-N. The full InChI is InChI=1S/C31H37F4N5O4.C27H28F4N4O3.C4H11NO2/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(41)18-43-2;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;1-7-3-4(6)2-5/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/t22?,24-,26+;20-,22+;/m11./s1.

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

1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-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 1257.33 g/mol, XLogP of 7.65, 21 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-methoxypropan-2-ol;4-[3-[4-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzamide;4-[3-[4-[[(3R,4S)-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 167641147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).