1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea

C29H30FN7O3 — CID 46196998

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3n(C)c(=O)n4C)cc2F)cc1
InChIInChI=1S/C29H30FN7O3/c1-17-7-9-18(10-8-17)37-24(16-23(34-37)29(2,3)4)33-27(38)32-21-12-11-19(15-20(21)30)40-22-13-14-31-26-25(22)35(5)28(39)36(26)6/h7-16H,1-6H3,(H2,32,33,38)
InChIKeyHBCKZOYSBBEKCS-UHFFFAOYSA-N
MW543.60 g/mol
LogP5.64
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea (PubChem CID 46196998) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea
PubChem CID46196998
Molecular FormulaC29H30FN7O3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3n(C)c(=O)n4C)cc2F)cc1
InChIInChI=1S/C29H30FN7O3/c1-17-7-9-18(10-8-17)37-24(16-23(34-37)29(2,3)4)33-27(38)32-21-12-11-19(15-20(21)30)40-22-13-14-31-26-25(22)35(5)28(39)36(26)6/h7-16H,1-6H3,(H2,32,33,38)
InChIKeyHBCKZOYSBBEKCS-UHFFFAOYSA-N
XLogP5.64
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea (CID 46196998) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3n(C)c(=O)n4C)cc2F)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea?
The InChIKey is HBCKZOYSBBEKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-17-7-9-18(10-8-17)37-24(16-23(34-37)29(2,3)4)33-27(38)32-21-12-11-19(15-20(21)30)40-22-13-14-31-26-25(22)35(5)28(39)36(26)6/h7-16H,1-6H3,(H2,32,33,38).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea has a molecular weight of 543.60 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea is sourced from PubChem (CID 46196998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).