1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C26H19F3N6O3 — CID 118596827

IUPAC1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cccc(C(F)(F)F)c5)cn4)cc3)n2c1
InChIInChI=1S/C26H19F3N6O3/c1-37-21-9-10-23-30-14-22(35(23)15-21)16-5-7-20(8-6-16)38-25-31-12-19(13-32-25)34-24(36)33-18-4-2-3-17(11-18)26(27,28)29/h2-15H,1H3,(H2,33,34,36)
InChIKeyROHDQOSXPQKOBB-UHFFFAOYSA-N
MW520.47 g/mol
LogP6.26
Rot. Bonds6

About 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 118596827) has the molecular formula C26H19F3N6O3 and a molecular weight of 520.47 g/mol. Its IUPAC name is 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID118596827
Molecular FormulaC26H19F3N6O3
Molecular Weight520.47 g/mol
Exact Mass520.15
IUPAC Name1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cccc(C(F)(F)F)c5)cn4)cc3)n2c1
InChIInChI=1S/C26H19F3N6O3/c1-37-21-9-10-23-30-14-22(35(23)15-21)16-5-7-20(8-6-16)38-25-31-12-19(13-32-25)34-24(36)33-18-4-2-3-17(11-18)26(27,28)29/h2-15H,1H3,(H2,33,34,36)
InChIKeyROHDQOSXPQKOBB-UHFFFAOYSA-N
XLogP6.26
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 118596827) is 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cccc(C(F)(F)F)c5)cn4)cc3)n2c1.
What is the InChIKey of 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ROHDQOSXPQKOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O3/c1-37-21-9-10-23-30-14-22(35(23)15-21)16-5-7-20(8-6-16)38-25-31-12-19(13-32-25)34-24(36)33-18-4-2-3-17(11-18)26(27,28)29/h2-15H,1H3,(H2,33,34,36).
What are the key properties of 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 520.47 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-methoxyimidazo[1,2-a]pyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).