1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

C30H20F3N7O2 — CID 118596785

IUPAC1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccccc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C30H20F3N7O2/c31-30(32,33)21-8-11-24(20-4-3-12-34-15-20)26(14-21)39-28(41)38-22-16-35-29(36-17-22)42-23-9-6-19(7-10-23)25-18-37-40-13-2-1-5-27(25)40/h1-18H,(H2,38,39,41)
InChIKeyAYRQOTSQNQJSFL-UHFFFAOYSA-N
MW567.53 g/mol
LogP7.31
Rot. Bonds6

About 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea

1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596785) has the molecular formula C30H20F3N7O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID118596785
Molecular FormulaC30H20F3N7O2
Molecular Weight567.53 g/mol
Exact Mass567.16
IUPAC Name1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnn4ccccc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1
InChIInChI=1S/C30H20F3N7O2/c31-30(32,33)21-8-11-24(20-4-3-12-34-15-20)26(14-21)39-28(41)38-22-16-35-29(36-17-22)42-23-9-6-19(7-10-23)25-18-37-40-13-2-1-5-27(25)40/h1-18H,(H2,38,39,41)
InChIKeyAYRQOTSQNQJSFL-UHFFFAOYSA-N
XLogP7.31
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 118596785) is 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnn4ccccc34)cc2)nc1)Nc1cc(C(F)(F)F)ccc1-c1cccnc1.
What is the InChIKey of 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is AYRQOTSQNQJSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N7O2/c31-30(32,33)21-8-11-24(20-4-3-12-34-15-20)26(14-21)39-28(41)38-22-16-35-29(36-17-22)42-23-9-6-19(7-10-23)25-18-37-40-13-2-1-5-27(25)40/h1-18H,(H2,38,39,41).
What are the key properties of 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 567.53 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).