1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

C26H18ClF3N8O2 — CID 118636857

IUPAC1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cn2)cc1
InChIInChI=1S/C26H18ClF3N8O2/c27-17-12-20(24(31)33-13-17)15-1-5-19(6-2-15)40-23-8-4-18(14-32-23)35-25(39)36-21-11-16(26(28,29)30)3-7-22(21)38-10-9-34-37-38/h1-14H,(H2,31,33)(H2,35,36,39)
InChIKeyAVYNGHHEMWJLJL-UHFFFAOYSA-N
MW566.93 g/mol
LogP6.41
Rot. Bonds6

About 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118636857) has the molecular formula C26H18ClF3N8O2 and a molecular weight of 566.93 g/mol. Its IUPAC name is 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID118636857
Molecular FormulaC26H18ClF3N8O2
Molecular Weight566.93 g/mol
Exact Mass566.12
IUPAC Name1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cn2)cc1
InChIInChI=1S/C26H18ClF3N8O2/c27-17-12-20(24(31)33-13-17)15-1-5-19(6-2-15)40-23-8-4-18(14-32-23)35-25(39)36-21-11-16(26(28,29)30)3-7-22(21)38-10-9-34-37-38/h1-14H,(H2,31,33)(H2,35,36,39)
InChIKeyAVYNGHHEMWJLJL-UHFFFAOYSA-N
XLogP6.41
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.93
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 118636857) is 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cn2)cc1.
What is the InChIKey of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is AVYNGHHEMWJLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N8O2/c27-17-12-20(24(31)33-13-17)15-1-5-19(6-2-15)40-23-8-4-18(14-32-23)35-25(39)36-21-11-16(26(28,29)30)3-7-22(21)38-10-9-34-37-38/h1-14H,(H2,31,33)(H2,35,36,39).
What are the key properties of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 566.93 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118636857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).