6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine

C30H27F3N4 — CID 157354800

About 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine

6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine (PubChem CID 157354800) has the molecular formula C30H27F3N4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine
• PubChem CID: 157354800
• Molecular Formula: C30H27F3N4
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine
• SMILES: [C-]#[N+]c1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccc(C)cc1
• InChI: InChI=1S/C30H27F3N4/c1-15-4-6-18(7-5-15)24-25(33)30(36-26-16(2)17-8-10-19(26)11-9-17)37-28(29(24)34-3)22-14-35-27-21(22)12-20(31)13-23(27)32/h4-7,12-14,16-17,19,26,35H,8-11H2,1-2H3,(H,36,37)/t16-,17?,19?,26+/m1/s1
• InChIKey: GDFAZZKVPBOGQV-WMXKCJNFSA-N
• XLogP: 8.41
• TPSA: 45.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine?

The IUPAC name of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine (CID 157354800) is 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine.

What is the SMILES notation for 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine?

The canonical SMILES for 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine is [C-]#[N+]c1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@@H]2C3CCC(CC3)[C@H]2C)c(F)c1-c1ccc(C)cc1.

What is the InChIKey of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine?

The InChIKey is GDFAZZKVPBOGQV-WMXKCJNFSA-N. The full InChI is InChI=1S/C30H27F3N4/c1-15-4-6-18(7-5-15)24-25(33)30(36-26-16(2)17-8-10-19(26)11-9-17)37-28(29(24)34-3)22-14-35-27-21(22)12-20(31)13-23(27)32/h4-7,12-14,16-17,19,26,35H,8-11H2,1-2H3,(H,36,37)/t16-,17?,19?,26+/m1/s1.

What are the key properties of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine?

6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine has a molecular weight of 500.57 g/mol, XLogP of 8.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-methylphenyl)pyridin-2-amine is sourced from PubChem (CID 157354800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).