N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide

C26H23F2N5O4 — CID 171735985

About N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide

N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 171735985) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 171735985
• Molecular Formula: C26H23F2N5O4
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)CN(c1c(F)c(OC)nc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C26H23F2N5O4/c1-4-19(34)31-17-8-6-5-7-16(17)30-18-11-15-14(12-29-18)13-33(25(35)26(15)9-10-26)22-20(27)23(36-2)32-24(37-3)21(22)28/h4-8,11-12H,1,9-10,13H2,2-3H3,(H,29,30)(H,31,34)
• InChIKey: YIQXUCJTUKHVLW-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide (CID 171735985) is N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)CN(c1c(F)c(OC)nc(OC)c1F)C(=O)C21CC1.

What is the InChIKey of N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide?

The InChIKey is YIQXUCJTUKHVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-4-19(34)31-17-8-6-5-7-16(17)30-18-11-15-14(12-29-18)13-33(25(35)26(15)9-10-26)22-20(27)23(36-2)32-24(37-3)21(22)28/h4-8,11-12H,1,9-10,13H2,2-3H3,(H,29,30)(H,31,34).

What are the key properties of N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide?

N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 507.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 171735985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).