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

C27H23F3N6 — CID 161130230

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-pyrimidin-5-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-pyrimidin-5-ylpyridin-2-amine (PubChem CID 161130230) has the molecular formula C27H23F3N6 and a molecular weight of 488.52 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-pyrimidin-5-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-pyrimidin-5-ylpyridin-2-amine
• PubChem CID: 161130230
• Molecular Formula: C27H23F3N6
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.19
• 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-pyrimidin-5-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-c1cncnc1
• InChI: InChI=1S/C27H23F3N6/c1-13-14-3-5-15(6-4-14)23(13)35-27-22(30)21(16-9-32-12-33-10-16)26(31-2)25(36-27)19-11-34-24-18(19)7-17(28)8-20(24)29/h7-15,23,34H,3-6H2,1H3,(H,35,36)/t13-,14?,15?,23+/m1/s1
• InChIKey: YTGWCECROKXNGG-OUUZAZCSSA-N
• XLogP: 6.89
• TPSA: 70.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-pyrimidin-5-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-pyrimidin-5-ylpyridin-2-amine (CID 161130230) 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-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-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-c1cncnc1.

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-pyrimidin-5-ylpyridin-2-amine?

The InChIKey is YTGWCECROKXNGG-OUUZAZCSSA-N. The full InChI is InChI=1S/C27H23F3N6/c1-13-14-3-5-15(6-4-14)23(13)35-27-22(30)21(16-9-32-12-33-10-16)26(31-2)25(36-27)19-11-34-24-18(19)7-17(28)8-20(24)29/h7-15,23,34H,3-6H2,1H3,(H,35,36)/t13-,14?,15?,23+/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-pyrimidin-5-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-pyrimidin-5-ylpyridin-2-amine has a molecular weight of 488.52 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-pyrimidin-5-ylpyridin-2-amine is sourced from PubChem (CID 161130230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).