1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one

C26H14F4N4O — CID 51350808

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H14F4N4O/c27-21-4-3-18(11-20(21)26(28,29)30)34-23(35)6-2-16-12-32-22-5-1-14(10-19(22)24(16)34)17-9-15-7-8-31-25(15)33-13-17/h1-13H,(H,31,33)
InChIKeyRTZKABKOVHLAGP-UHFFFAOYSA-N
MW474.42 g/mol
LogP6.24
Rot. Bonds2

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one

1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350808) has the molecular formula C26H14F4N4O and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51350808
Molecular FormulaC26H14F4N4O
Molecular Weight474.42 g/mol
Exact Mass474.11
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C26H14F4N4O/c27-21-4-3-18(11-20(21)26(28,29)30)34-23(35)6-2-16-12-32-22-5-1-14(10-19(22)24(16)34)17-9-15-7-8-31-25(15)33-13-17/h1-13H,(H,31,33)
InChIKeyRTZKABKOVHLAGP-UHFFFAOYSA-N
XLogP6.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
N-(2-methyl-4-(2-(piperidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
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CID 51350806
1-(3-chloro-4-fluorophenyl)-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351031
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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one (CID 51350808) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is RTZKABKOVHLAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F4N4O/c27-21-4-3-18(11-20(21)26(28,29)30)34-23(35)6-2-16-12-32-22-5-1-14(10-19(22)24(16)34)17-9-15-7-8-31-25(15)33-13-17/h1-13H,(H,31,33).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 474.42 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).