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

C33H27F3N4 — CID 157284672

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-naphthalen-2-ylpyridin-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-naphthalen-2-ylpyridin-2-amine (PubChem CID 157284672) has the molecular formula C33H27F3N4 and a molecular weight of 536.60 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-naphthalen-2-ylpyridin-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-naphthalen-2-ylpyridin-2-amine
• PubChem CID: 157284672
• Molecular Formula: C33H27F3N4
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.22
• 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-naphthalen-2-ylpyridin-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-c1ccc2ccccc2c1
• InChI: InChI=1S/C33H27F3N4/c1-17-18-7-10-20(11-8-18)29(17)39-33-28(36)27(22-12-9-19-5-3-4-6-21(19)13-22)32(37-2)31(40-33)25-16-38-30-24(25)14-23(34)15-26(30)35/h3-6,9,12-18,20,29,38H,7-8,10-11H2,1H3,(H,39,40)/t17-,18?,20?,29+/m1/s1
• InChIKey: ZMZMVPYUSRAOPK-UCSBNVIBSA-N
• XLogP: 9.25
• TPSA: 45.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	9.25
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-naphthalen-2-ylpyridin-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-naphthalen-2-ylpyridin-2-amine (CID 157284672) 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-naphthalen-2-ylpyridin-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-naphthalen-2-ylpyridin-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-naphthalen-2-ylpyridin-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-c1ccc2ccccc2c1.

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-naphthalen-2-ylpyridin-2-amine?

The InChIKey is ZMZMVPYUSRAOPK-UCSBNVIBSA-N. The full InChI is InChI=1S/C33H27F3N4/c1-17-18-7-10-20(11-8-18)29(17)39-33-28(36)27(22-12-9-19-5-3-4-6-21(19)13-22)32(37-2)31(40-33)25-16-38-30-24(25)14-23(34)15-26(30)35/h3-6,9,12-18,20,29,38H,7-8,10-11H2,1H3,(H,39,40)/t17-,18?,20?,29+/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-naphthalen-2-ylpyridin-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-naphthalen-2-ylpyridin-2-amine has a molecular weight of 536.60 g/mol, XLogP of 9.25, 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-naphthalen-2-ylpyridin-2-amine is sourced from PubChem (CID 157284672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).