XNPVFUPKAOQIQX-UHFFFAOYSA-N

C₂₄H₂₁F₂N₅O₄ — CID 122477278

About XNPVFUPKAOQIQX-UHFFFAOYSA-N

XNPVFUPKAOQIQX-UHFFFAOYSA-N (PubChem CID 122477278) has the molecular formula C₂₄H₂₁F₂N₅O₄ and a molecular weight of 481.46 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]-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: XNPVFUPKAOQIQX-UHFFFAOYSA-N
• PubChem CID: 122477278
• Molecular Formula: C₂₄H₂₁F₂N₅O₄
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.16
• IUPAC Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1H-pyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn[nH]c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C24H21F2N5O4/c1-4-18(32)29-15-10-28-30-21(15)14-7-13-12(9-27-14)11-31(23(33)24(13)5-6-24)22-19(25)16(34-2)8-17(35-3)20(22)26/h4,7-10H,1,5-6,11H2,2-3H3,(H,28,30)(H,29,32)
• InChIKey: XNPVFUPKAOQIQX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of XNPVFUPKAOQIQX-UHFFFAOYSA-N?

The IUPAC name of XNPVFUPKAOQIQX-UHFFFAOYSA-N (CID 122477278) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1H-pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for XNPVFUPKAOQIQX-UHFFFAOYSA-N?

The canonical SMILES for XNPVFUPKAOQIQX-UHFFFAOYSA-N is C=CC(=O)Nc1cn[nH]c1-c1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.

What is the InChIKey of XNPVFUPKAOQIQX-UHFFFAOYSA-N?

The InChIKey is XNPVFUPKAOQIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4/c1-4-18(32)29-15-10-28-30-21(15)14-7-13-12(9-27-14)11-31(23(33)24(13)5-6-24)22-19(25)16(34-2)8-17(35-3)20(22)26/h4,7-10H,1,5-6,11H2,2-3H3,(H,28,30)(H,29,32).

What are the key properties of XNPVFUPKAOQIQX-UHFFFAOYSA-N?

XNPVFUPKAOQIQX-UHFFFAOYSA-N has a molecular weight of 481.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for XNPVFUPKAOQIQX-UHFFFAOYSA-N is sourced from PubChem (CID 122477278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122477278 — identifiers, structure, computed properties (public domain)

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