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

C29H20ClF3N6O2 — CID 78321642

IUPAC1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-c3cccnc3)cn2)cc1
InChIInChI=1S/C29H20ClF3N6O2/c30-20-13-24(27(34)37-15-20)17-3-7-22(8-4-17)41-26-10-6-21(16-36-26)38-28(40)39-25-12-19(29(31,32)33)5-9-23(25)18-2-1-11-35-14-18/h1-16H,(H2,34,37)(H2,38,39,40)
InChIKeyMSGLTAJCZDCMAD-UHFFFAOYSA-N
MW576.97 g/mol
LogP7.90
Rot. Bonds6

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

1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 78321642) has the molecular formula C29H20ClF3N6O2 and a molecular weight of 576.97 g/mol. Its IUPAC name is 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID78321642
Molecular FormulaC29H20ClF3N6O2
Molecular Weight576.97 g/mol
Exact Mass576.13
IUPAC Name1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-c3cccnc3)cn2)cc1
InChIInChI=1S/C29H20ClF3N6O2/c30-20-13-24(27(34)37-15-20)17-3-7-22(8-4-17)41-26-10-6-21(16-36-26)38-28(40)39-25-12-19(29(31,32)33)5-9-23(25)18-2-1-11-35-14-18/h1-16H,(H2,34,37)(H2,38,39,40)
InChIKeyMSGLTAJCZDCMAD-UHFFFAOYSA-N
XLogP7.90
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 78321642) is 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-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-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-c3cccnc3)cn2)cc1.
What is the InChIKey of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MSGLTAJCZDCMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N6O2/c30-20-13-24(27(34)37-15-20)17-3-7-22(8-4-17)41-26-10-6-21(16-36-26)38-28(40)39-25-12-19(29(31,32)33)5-9-23(25)18-2-1-11-35-14-18/h1-16H,(H2,34,37)(H2,38,39,40).
What are the key properties of 1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[6-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 576.97 g/mol, XLogP of 7.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78321642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).