3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile

C23H17F3N6O2 — CID 155585499

IUPAC3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile
SMILESCOc1ccc(COc2cc(Nc3ncn(-c4ccc(C(F)(F)F)cc4)n3)cnc2C#N)cc1
InChIInChI=1S/C23H17F3N6O2/c1-33-19-8-2-15(3-9-19)13-34-21-10-17(12-28-20(21)11-27)30-22-29-14-32(31-22)18-6-4-16(5-7-18)23(24,25)26/h2-10,12,14H,13H2,1H3,(H,30,31)
InChIKeySVBMYTPGHPPRLY-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.88
Rot. Bonds7

About 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile

3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile (PubChem CID 155585499) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile
PubChem CID155585499
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile
SMILESCOc1ccc(COc2cc(Nc3ncn(-c4ccc(C(F)(F)F)cc4)n3)cnc2C#N)cc1
InChIInChI=1S/C23H17F3N6O2/c1-33-19-8-2-15(3-9-19)13-34-21-10-17(12-28-20(21)11-27)30-22-29-14-32(31-22)18-6-4-16(5-7-18)23(24,25)26/h2-10,12,14H,13H2,1H3,(H,30,31)
InChIKeySVBMYTPGHPPRLY-UHFFFAOYSA-N
XLogP4.88
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile (CID 155585499) is 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile is COc1ccc(COc2cc(Nc3ncn(-c4ccc(C(F)(F)F)cc4)n3)cnc2C#N)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile?
The InChIKey is SVBMYTPGHPPRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2/c1-33-19-8-2-15(3-9-19)13-34-21-10-17(12-28-20(21)11-27)30-22-29-14-32(31-22)18-6-4-16(5-7-18)23(24,25)26/h2-10,12,14H,13H2,1H3,(H,30,31).
What are the key properties of 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile?
3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile has a molecular weight of 466.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 155585499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).