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

C26H18ClF3N8O2 — CID 78321319

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cn2)cc1
InChIInChI=1S/C26H18ClF3N8O2/c27-17-11-20(23(31)32-12-17)15-2-5-19(6-3-15)40-25-33-13-18(14-34-25)36-24(39)37-21-10-16(26(28,29)30)4-7-22(21)38-9-1-8-35-38/h1-14H,(H2,31,32)(H2,36,37,39)
InChIKeyJCNSBIXBCSZALO-UHFFFAOYSA-N
MW566.93 g/mol
LogP6.41
Rot. Bonds6

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 78321319) has the molecular formula C26H18ClF3N8O2 and a molecular weight of 566.93 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID78321319
Molecular FormulaC26H18ClF3N8O2
Molecular Weight566.93 g/mol
Exact Mass566.12
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cn2)cc1
InChIInChI=1S/C26H18ClF3N8O2/c27-17-11-20(23(31)32-12-17)15-2-5-19(6-3-15)40-25-33-13-18(14-34-25)36-24(39)37-21-10-16(26(28,29)30)4-7-22(21)38-9-1-8-35-38/h1-14H,(H2,31,32)(H2,36,37,39)
InChIKeyJCNSBIXBCSZALO-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

Analyze 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea (CID 78321319) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cn2)cc1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is JCNSBIXBCSZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N8O2/c27-17-11-20(23(31)32-12-17)15-2-5-19(6-3-15)40-25-33-13-18(14-34-25)36-24(39)37-21-10-16(26(28,29)30)4-7-22(21)38-9-1-8-35-38/h1-14H,(H2,31,32)(H2,36,37,39).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-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-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78321319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).