9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C26H16F3N5O3 — CID 149307920

About 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 149307920) has the molecular formula C26H16F3N5O3 and a molecular weight of 503.44 g/mol. Its IUPAC name is 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 149307920
• Molecular Formula: C26H16F3N5O3
• Molecular Weight: 503.44 g/mol
• Exact Mass: 503.12
• IUPAC Name: 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: O=c1c2cnc3ccc(-c4cnc5c(c4)C=CC5)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1CO
• InChI: InChI=1S/C26H16F3N5O3/c27-26(28,29)16-4-2-5-17(10-16)34-23-18(24(36)33(13-35)25(34)37)12-31-21-8-7-20(32-22(21)23)15-9-14-3-1-6-19(14)30-11-15/h1-5,7-12,35H,6,13H2
• InChIKey: XYAUKMKEWRQCGA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 102.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 149307920) is 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1c2cnc3ccc(-c4cnc5c(c4)C=CC5)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1CO.

What is the InChIKey of 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is XYAUKMKEWRQCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O3/c27-26(28,29)16-4-2-5-17(10-16)34-23-18(24(36)33(13-35)25(34)37)12-31-21-8-7-20(32-22(21)23)15-9-14-3-1-6-19(14)30-11-15/h1-5,7-12,35H,6,13H2.

What are the key properties of 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 503.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(7H-cyclopenta[b]pyridin-3-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 149307920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).