2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)

C82H76F15N9O8 — CID 158969064

About 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine) (PubChem CID 158969064) has the molecular formula C82H76F15N9O8 and a molecular weight of 1600.53 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine).

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
• PubChem CID: 158969064
• Molecular Formula: C82H76F15N9O8
• Molecular Weight: 1600.53 g/mol
• Exact Mass: 1599.56
• IUPAC Name: 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
• SMILES: CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C2CCOC2)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Nc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2C1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2C1CCOC1
• InChI: InChI=1S/C32H29F6N3O3.2C19H17F3N2O.C12H13F3N2O3/c1-31(2,35)30(43)40-16-19-12-24(28(29(33)34)39-15-19)27(42)13-18-3-8-25-21(11-18)14-26(41(25)23-9-10-44-17-23)20-4-6-22(7-5-20)32(36,37)38;2*20-19(21,22)14-3-1-12(2-4-14)18-10-13-9-15(23)5-6-17(13)24(18)16-7-8-25-11-16;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-8,11-12,14-15,23,29H,9-10,13,16-17H2,1-2H3,(H,40,43);2*1-6,9-10,16H,7-8,11,23H2;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: JNONQLLBICALCI-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 232.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.53
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)?

The IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine) (CID 158969064) is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine).

What is the SMILES notation for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)?

The canonical SMILES for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine) is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C2CCOC2)c1.CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Nc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2C1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2C1CCOC1.

What is the InChIKey of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)?

The InChIKey is JNONQLLBICALCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N3O3.2C19H17F3N2O.C12H13F3N2O3/c1-31(2,35)30(43)40-16-19-12-24(28(29(33)34)39-15-19)27(42)13-18-3-8-25-21(11-18)14-26(41(25)23-9-10-44-17-23)20-4-6-22(7-5-20)32(36,37)38;2*20-19(21,22)14-3-1-12(2-4-14)18-10-13-9-15(23)5-6-17(13)24(18)16-7-8-25-11-16;1-12(2,15)11(20)17-5-6-3-7(10(18)19)8(9(13)14)16-4-6/h3-8,11-12,14-15,23,29H,9-10,13,16-17H2,1-2H3,(H,40,43);2*1-6,9-10,16H,7-8,11,23H2;3-4,9H,5H2,1-2H3,(H,17,20)(H,18,19).

What are the key properties of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)?

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine) has a molecular weight of 1600.53 g/mol, XLogP of 19.23, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine) is sourced from PubChem (CID 158969064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).