2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine

C22H12F4N4 — CID 53372062

IUPAC2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine
SMILESFc1ccc(C(F)(F)F)cc1-c1cc(-n2ccc3cnccc32)c2cccnc2n1
InChIInChI=1S/C22H12F4N4/c23-17-4-3-14(22(24,25)26)10-16(17)18-11-20(15-2-1-7-28-21(15)29-18)30-9-6-13-12-27-8-5-19(13)30/h1-12H
InChIKeyOJBRGVRUBNBXHV-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.79
Rot. Bonds2

About 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine

2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine (PubChem CID 53372062) has the molecular formula C22H12F4N4 and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine
PubChem CID53372062
Molecular FormulaC22H12F4N4
Molecular Weight408.36 g/mol
Exact Mass408.10
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine
SMILESFc1ccc(C(F)(F)F)cc1-c1cc(-n2ccc3cnccc32)c2cccnc2n1
InChIInChI=1S/C22H12F4N4/c23-17-4-3-14(22(24,25)26)10-16(17)18-11-20(15-2-1-7-28-21(15)29-18)30-9-6-13-12-27-8-5-19(13)30/h1-12H
InChIKeyOJBRGVRUBNBXHV-UHFFFAOYSA-N
XLogP5.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine (CID 53372062) is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine is Fc1ccc(C(F)(F)F)cc1-c1cc(-n2ccc3cnccc32)c2cccnc2n1.
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine?
The InChIKey is OJBRGVRUBNBXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N4/c23-17-4-3-14(22(24,25)26)10-16(17)18-11-20(15-2-1-7-28-21(15)29-18)30-9-6-13-12-27-8-5-19(13)30/h1-12H.
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine?
2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine has a molecular weight of 408.36 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-pyrrolo[3,2-c]pyridin-1-yl-1,8-naphthyridine is sourced from PubChem (CID 53372062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).