3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

C₈₁H₉₂F₁₈N₁₂O₁₀ — CID 159664637

About 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (PubChem CID 159664637) has the molecular formula C₈₁H₉₂F₁₈N₁₂O₁₀ and a molecular weight of 1735.66 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
• PubChem CID: 159664637
• Molecular Formula: C₈₁H₉₂F₁₈N₁₂O₁₀
• Molecular Weight: 1735.66 g/mol
• Exact Mass: 1734.68
• IUPAC Name: 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
• SMILES: COc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C2CCN(CC(F)(F)F)CC2)C(F)(F)F)c2ccccc12.COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C2CCN(CC(F)(F)F)CC2)C(F)(F)F)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1[C@@H](C1CCN(CC(F)(F)F)CC1)C(F)(F)F
• InChI: InChI=1S/2C27H30F6N4O3.C19H20F6N2O2.C8H12N2O2/c2*1-15-12-21(40-3)19(24(38)35-15)13-34-25(39)22-16(2)37(20-7-5-4-6-18(20)22)23(27(31,32)33)17-8-10-36(11-9-17)14-26(28,29)30;1-11-15(17(28)29)13-4-2-3-5-14(13)27(11)16(19(23,24)25)12-6-8-26(9-7-12)10-18(20,21)22;1-5-3-7(12-2)6(4-9)8(11)10-5/h2*4-7,12,17,23H,8-11,13-14H2,1-3H3,(H,34,39)(H,35,38);2-5,12,16H,6-10H2,1H3,(H,28,29);3H,4,9H2,1-2H3,(H,10,11)/t2*23-;16-;/m000./s1
• InChIKey: MTGAJEGLDDCLRW-KKRIGNQKSA-N
• XLogP: 15.70
• TPSA: 272.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1735.66
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?

The IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (CID 159664637) is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.

What is the SMILES notation for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?

The canonical SMILES for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is COc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C2CCN(CC(F)(F)F)CC2)C(F)(F)F)c2ccccc12.COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C2CCN(CC(F)(F)F)CC2)C(F)(F)F)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1[C@@H](C1CCN(CC(F)(F)F)CC1)C(F)(F)F.

What is the InChIKey of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?

The InChIKey is MTGAJEGLDDCLRW-KKRIGNQKSA-N. The full InChI is InChI=1S/2C27H30F6N4O3.C19H20F6N2O2.C8H12N2O2/c2*1-15-12-21(40-3)19(24(38)35-15)13-34-25(39)22-16(2)37(20-7-5-4-6-18(20)22)23(27(31,32)33)17-8-10-36(11-9-17)14-26(28,29)30;1-11-15(17(28)29)13-4-2-3-5-14(13)27(11)16(19(23,24)25)12-6-8-26(9-7-12)10-18(20,21)22;1-5-3-7(12-2)6(4-9)8(11)10-5/h2*4-7,12,17,23H,8-11,13-14H2,1-3H3,(H,34,39)(H,35,38);2-5,12,16H,6-10H2,1H3,(H,28,29);3H,4,9H2,1-2H3,(H,10,11)/t2*23-;16-;/m000./s1.

What are the key properties of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?

3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 1735.66 g/mol, XLogP of 15.70, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;bis(N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1S)-2,2,2-trifluoro-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 159664637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159664637 — identifiers, structure, computed properties (public domain)

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