2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine

C83H79F15N10O7 — CID 160665280

About 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine

2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine (PubChem CID 160665280) has the molecular formula C83H79F15N10O7 and a molecular weight of 1613.58 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
• PubChem CID: 160665280
• Molecular Formula: C83H79F15N10O7
• Molecular Weight: 1613.58 g/mol
• Exact Mass: 1612.59
• IUPAC Name: 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
• SMILES: CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)C3)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)C3)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Nc1ccc2c(c1)CN(c1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/2C28H26F5N3O2.C15H13F3N2.C12H14F2N2O3/c2*1-16(2)27(38)35-13-18-10-23(25(26(29)30)34-12-18)24(37)11-17-3-4-19-14-36(15-20(19)9-17)22-7-5-21(6-8-22)28(31,32)33;16-15(17,18)12-2-5-14(6-3-12)20-8-10-1-4-13(19)7-11(10)9-20;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7/h2*3-10,12,16,26H,11,13-15H2,1-2H3,(H,35,38);1-7H,8-9,19H2;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: RMFCBDNDQZCVDK-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 233.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.58
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine (CID 160665280) is 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine.

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

The canonical SMILES for 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine is CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)C3)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)CN(c2ccc(C(F)(F)F)cc2)C3)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Nc1ccc2c(c1)CN(c1ccc(C(F)(F)F)cc1)C2.

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

The InChIKey is RMFCBDNDQZCVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26F5N3O2.C15H13F3N2.C12H14F2N2O3/c2*1-16(2)27(38)35-13-18-10-23(25(26(29)30)34-12-18)24(37)11-17-3-4-19-14-36(15-20(19)9-17)22-7-5-21(6-8-22)28(31,32)33;16-15(17,18)12-2-5-14(6-3-12)20-8-10-1-4-13(19)7-11(10)9-20;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7/h2*3-10,12,16,26H,11,13-15H2,1-2H3,(H,35,38);1-7H,8-9,19H2;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19).

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

2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine has a molecular weight of 1613.58 g/mol, XLogP of 18.31, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 160665280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).