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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

C81H101F9N12O10 — CID 158219823

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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (PubChem CID 158219823) has the molecular formula C81H101F9N12O10 and a molecular weight of 1573.75 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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
• PubChem CID: 158219823
• Molecular Formula: C81H101F9N12O10
• Molecular Weight: 1573.75 g/mol
• Exact Mass: 1572.76
• 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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1[C@H](C)C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/2C27H33F3N4O3.C19H23F3N2O2.C8H12N2O2/c2*1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30;1-12(14-7-9-23(10-8-14)11-19(20,21)22)24-13(2)17(18(25)26)15-5-3-4-6-16(15)24;1-5-3-7(12-2)6(4-9)8(11)10-5/h2*5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35);3-6,12,14H,7-11H2,1-2H3,(H,25,26);3H,4,9H2,1-2H3,(H,10,11)/t2*17-;12-;/m111./s1
• InChIKey: GDCNMVGLHYDEHA-DGKPOMGNSA-N
• XLogP: 14.07
• TPSA: 272.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1573.75
LogP ≤ 5	14.07
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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (CID 158219823) 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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12.Cc1c(C(=O)O)c2ccccc2n1[C@H](C)C1CCN(CC(F)(F)F)CC1.

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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?

The InChIKey is GDCNMVGLHYDEHA-DGKPOMGNSA-N. The full InChI is InChI=1S/2C27H33F3N4O3.C19H23F3N2O2.C8H12N2O2/c2*1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30;1-12(14-7-9-23(10-8-14)11-19(20,21)22)24-13(2)17(18(25)26)15-5-3-4-6-16(15)24;1-5-3-7(12-2)6(4-9)8(11)10-5/h2*5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35);3-6,12,14H,7-11H2,1-2H3,(H,25,26);3H,4,9H2,1-2H3,(H,10,11)/t2*17-;12-;/m111./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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 1573.75 g/mol, XLogP of 14.07, 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-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide);2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 158219823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).