6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine

C25H21F3N4 — CID 144751734

IUPAC6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCc1ccc(C(F)(F)F)c(/C=C/c2c[nH]c3ncc(-c4cnc5c(c4)CCCN5)cc23)c1
InChIInChI=1S/C25H21F3N4/c1-15-4-7-22(25(26,27)28)16(9-15)5-6-18-12-31-24-21(18)11-20(14-32-24)19-10-17-3-2-8-29-23(17)30-13-19/h4-7,9-14H,2-3,8H2,1H3,(H,29,30)(H,31,32)/b6-5+
InChIKeyCUERMKJSJCSWFO-AATRIKPKSA-N
MW434.47 g/mol
LogP6.48
Rot. Bonds3

About 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine

6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 144751734) has the molecular formula C25H21F3N4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

Compound Name6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine
PubChem CID144751734
Molecular FormulaC25H21F3N4
Molecular Weight434.47 g/mol
Exact Mass434.17
IUPAC Name6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESCc1ccc(C(F)(F)F)c(/C=C/c2c[nH]c3ncc(-c4cnc5c(c4)CCCN5)cc23)c1
InChIInChI=1S/C25H21F3N4/c1-15-4-7-22(25(26,27)28)16(9-15)5-6-18-12-31-24-21(18)11-20(14-32-24)19-10-17-3-2-8-29-23(17)30-13-19/h4-7,9-14H,2-3,8H2,1H3,(H,29,30)(H,31,32)/b6-5+
InChIKeyCUERMKJSJCSWFO-AATRIKPKSA-N
XLogP6.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
The IUPAC name of 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 144751734) is 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine.
What is the SMILES notation for 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
The canonical SMILES for 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine is Cc1ccc(C(F)(F)F)c(/C=C/c2c[nH]c3ncc(-c4cnc5c(c4)CCCN5)cc23)c1.
What is the InChIKey of 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
The InChIKey is CUERMKJSJCSWFO-AATRIKPKSA-N. The full InChI is InChI=1S/C25H21F3N4/c1-15-4-7-22(25(26,27)28)16(9-15)5-6-18-12-31-24-21(18)11-20(14-32-24)19-10-17-3-2-8-29-23(17)30-13-19/h4-7,9-14H,2-3,8H2,1H3,(H,29,30)(H,31,32)/b6-5+.
What are the key properties of 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine?
6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 434.47 g/mol, XLogP of 6.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 144751734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).