5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

C27H27FN4O — CID 166093601

About 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (PubChem CID 166093601) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
• PubChem CID: 166093601
• Molecular Formula: C27H27FN4O
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.22
• IUPAC Name: 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
• SMILES: C=C1NCCc2cc(-c3cc(-c4ccc(N5CC6OCC[C@H]6C5)cc4)c(F)nc3N)ccc21
• InChI: InChI=1S/C27H27FN4O/c1-16-22-7-4-18(12-19(22)8-10-30-16)24-13-23(26(28)31-27(24)29)17-2-5-21(6-3-17)32-14-20-9-11-33-25(20)15-32/h2-7,12-13,20,25,30H,1,8-11,14-15H2,(H2,29,31)/t20-,25?/m0/s1
• InChIKey: NCUWMQRIFAJYQH-JINQPTGOSA-N
• XLogP: 4.48
• TPSA: 63.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The IUPAC name of 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (CID 166093601) is 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

What is the SMILES notation for 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The canonical SMILES for 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CC6OCC[C@H]6C5)cc4)c(F)nc3N)ccc21.

What is the InChIKey of 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The InChIKey is NCUWMQRIFAJYQH-JINQPTGOSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-16-22-7-4-18(12-19(22)8-10-30-16)24-13-23(26(28)31-27(24)29)17-2-5-21(6-3-17)32-14-20-9-11-33-25(20)15-32/h2-7,12-13,20,25,30H,1,8-11,14-15H2,(H2,29,31)/t20-,25?/m0/s1.

What are the key properties of 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine has a molecular weight of 442.54 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3aS)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 166093601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).