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

C24H13F3N6O2 — CID 73438427

IUPAC9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C24H13F3N6O2/c25-24(26,27)14-2-1-3-15(9-14)33-20-16(22(34)32-23(33)35)11-29-18-5-4-17(31-19(18)20)13-8-12-6-7-28-21(12)30-10-13/h1-11H,(H,28,30)(H,32,34,35)
InChIKeyVVVPWJKRDCCYGB-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.18
Rot. Bonds2

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

9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438427) has the molecular formula C24H13F3N6O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438427
Molecular FormulaC24H13F3N6O2
Molecular Weight474.40 g/mol
Exact Mass474.11
IUPAC Name9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C24H13F3N6O2/c25-24(26,27)14-2-1-3-15(9-14)33-20-16(22(34)32-23(33)35)11-29-18-5-4-17(31-19(18)20)13-8-12-6-7-28-21(12)30-10-13/h1-11H,(H,28,30)(H,32,34,35)
InChIKeyVVVPWJKRDCCYGB-UHFFFAOYSA-N
XLogP4.18
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438427) is 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is VVVPWJKRDCCYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N6O2/c25-24(26,27)14-2-1-3-15(9-14)33-20-16(22(34)32-23(33)35)11-29-18-5-4-17(31-19(18)20)13-8-12-6-7-28-21(12)30-10-13/h1-11H,(H,28,30)(H,32,34,35).
What are the key properties of 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 474.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).