6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine

C30H30F2N6O — CID 162598490

About 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine

6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine (PubChem CID 162598490) has the molecular formula C30H30F2N6O and a molecular weight of 528.61 g/mol. Its IUPAC name is 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine
• PubChem CID: 162598490
• Molecular Formula: C30H30F2N6O
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine
• SMILES: [H]/N=C(/C1=CCc2c(cncc2-c2ccoc2)N1)c1nc(C(/C=C(\C)CN2CCC(F)(F)C2)=C/C=C)ccc1N
• InChI: InChI=1S/C30H30F2N6O/c1-3-4-20(13-19(2)16-38-11-10-30(31,32)18-38)25-8-6-24(33)29(37-25)28(34)26-7-5-22-23(21-9-12-39-17-21)14-35-15-27(22)36-26/h3-4,6-9,12-15,17,34,36H,1,5,10-11,16,18,33H2,2H3/b19-13+,20-4+,34-28-
• InChIKey: ZJSVAVSYUOIYOF-ITQYIXLSSA-N
• XLogP: 6.10
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine?

The IUPAC name of 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine (CID 162598490) is 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine.

What is the SMILES notation for 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine?

The canonical SMILES for 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine is [H]/N=C(/C1=CCc2c(cncc2-c2ccoc2)N1)c1nc(C(/C=C(\C)CN2CCC(F)(F)C2)=C/C=C)ccc1N.

What is the InChIKey of 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine?

The InChIKey is ZJSVAVSYUOIYOF-ITQYIXLSSA-N. The full InChI is InChI=1S/C30H30F2N6O/c1-3-4-20(13-19(2)16-38-11-10-30(31,32)18-38)25-8-6-24(33)29(37-25)28(34)26-7-5-22-23(21-9-12-39-17-21)14-35-15-27(22)36-26/h3-4,6-9,12-15,17,34,36H,1,5,10-11,16,18,33H2,2H3/b19-13+,20-4+,34-28-.

What are the key properties of 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine?

6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine has a molecular weight of 528.61 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine is sourced from PubChem (CID 162598490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).