5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C22H15F3N6O — CID 53476522

IUPAC5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5[nH]ccc45)cc3)n2)c1
InChIInChI=1S/C22H15F3N6O/c23-22(24,25)14-2-1-3-15(12-14)28-21-29-19(30-31-21)13-4-6-16(7-5-13)32-18-9-11-27-20-17(18)8-10-26-20/h1-12H,(H,26,27)(H2,28,29,30,31)
InChIKeyKSYDNCZVBJCMPD-UHFFFAOYSA-N
MW436.40 g/mol
LogP5.90
Rot. Bonds5

About 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476522) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476522
Molecular FormulaC22H15F3N6O
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5[nH]ccc45)cc3)n2)c1
InChIInChI=1S/C22H15F3N6O/c23-22(24,25)14-2-1-3-15(12-14)28-21-29-19(30-31-21)13-4-6-16(7-5-13)32-18-9-11-27-20-17(18)8-10-26-20/h1-12H,(H,26,27)(H2,28,29,30,31)
InChIKeyKSYDNCZVBJCMPD-UHFFFAOYSA-N
XLogP5.90
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Type II inhibitor, 5
CID 16061468
3-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2)
CID 121225767
1-benzyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 42633306
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 54767086
N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-N'-[3-(trifluoromethyl)phenyl]urea
CID 57505526
1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575213
1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71575543
1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 71575546
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575640
1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489449
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489454
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489459

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476522) is 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5[nH]ccc45)cc3)n2)c1.
What is the InChIKey of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is KSYDNCZVBJCMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O/c23-22(24,25)14-2-1-3-15(12-14)28-21-29-19(30-31-21)13-4-6-16(7-5-13)32-18-9-11-27-20-17(18)8-10-26-20/h1-12H,(H,26,27)(H2,28,29,30,31).
What are the key properties of 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 436.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).