N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide

C₂₉H₂₉F₂N₅O₅ — CID 122482531

About N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 122482531) has the molecular formula C₂₉H₂₉F₂N₅O₅ and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 122482531
• Molecular Formula: C₂₉H₂₉F₂N₅O₅
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnn(C[C@@H]2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C29H29F2N5O5/c1-4-23(37)34-20-12-33-36(13-16-5-8-41-15-16)26(20)19-9-18-17(11-32-19)14-35(28(38)29(18)6-7-29)27-24(30)21(39-2)10-22(40-3)25(27)31/h4,9-12,16H,1,5-8,13-15H2,2-3H3,(H,34,37)/t16-/m0/s1
• InChIKey: ADWOHKVEGSFDTQ-INIZCTEOSA-N
• XLogP: 3.98
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide (CID 122482531) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(C[C@@H]2CCOC2)c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.

What is the InChIKey of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?

The InChIKey is ADWOHKVEGSFDTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c1-4-23(37)34-20-12-33-36(13-16-5-8-41-15-16)26(20)19-9-18-17(11-32-19)14-35(28(38)29(18)6-7-29)27-24(30)21(39-2)10-22(40-3)25(27)31/h4,9-12,16H,1,5-8,13-15H2,2-3H3,(H,34,37)/t16-/m0/s1.

What are the key properties of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide?

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 565.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 122482531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122482531 — identifiers, structure, computed properties (public domain)

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