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

C50H30Cl2F6N10O4 — CID 158956889

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

bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride (PubChem CID 158956889) has the molecular formula C50H30Cl2F6N10O4 and a molecular weight of 1019.75 g/mol. Its IUPAC name is bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride.

Molecular Properties

• Compound Name: bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride
• PubChem CID: 158956889
• Molecular Formula: C50H30Cl2F6N10O4
• Molecular Weight: 1019.75 g/mol
• Exact Mass: 1018.17
• IUPAC Name: bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride
• SMILES: Cl.Cl.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12
• InChI: InChI=1S/2C25H14F3N5O2.2ClH/c2*26-25(27,28)15-4-2-5-16(10-15)33-22-17(23(34)32-24(33)35)12-30-20-8-7-19(31-21(20)22)14-9-13-3-1-6-18(13)29-11-14;;/h2*1-5,7-12H,6H2,(H,32,34,35);2*1H
• InChIKey: AEPFPFHNCBULNF-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 187.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.75
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride (CID 158956889) is bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride.

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

The canonical SMILES for bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride is Cl.Cl.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4c(c3)C=CC4)nc12.

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

The InChIKey is AEPFPFHNCBULNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H14F3N5O2.2ClH/c2*26-25(27,28)15-4-2-5-16(10-15)33-22-17(23(34)32-24(33)35)12-30-20-8-7-19(31-21(20)22)14-9-13-3-1-6-18(13)29-11-14;;/h2*1-5,7-12H,6H2,(H,32,34,35);2*1H.

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

bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride has a molecular weight of 1019.75 g/mol, XLogP of 9.39, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-(7H-cyclopenta[b]pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione);dihydrochloride is sourced from PubChem (CID 158956889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).