1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

C27H26FN7O3 — CID 11634929

IUPAC1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)cc3)c21
InChIInChI=1S/C27H26FN7O3/c1-27(2,3)21-15-22(35(33-21)18-9-5-16(28)6-10-18)31-25(36)30-17-7-11-19(12-8-17)38-20-13-14-29-24-23(20)34(4)26(37)32-24/h5-15H,1-4H3,(H,29,32,37)(H2,30,31,36)
InChIKeyYRSOPTQAYWNZJR-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.32
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 11634929) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID11634929
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)cc3)c21
InChIInChI=1S/C27H26FN7O3/c1-27(2,3)21-15-22(35(33-21)18-9-5-16(28)6-10-18)31-25(36)30-17-7-11-19(12-8-17)38-20-13-14-29-24-23(20)34(4)26(37)32-24/h5-15H,1-4H3,(H,29,32,37)(H2,30,31,36)
InChIKeyYRSOPTQAYWNZJR-UHFFFAOYSA-N
XLogP5.32
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 11634929) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)cc3)c21.
What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is YRSOPTQAYWNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-27(2,3)21-15-22(35(33-21)18-9-5-16(28)6-10-18)31-25(36)30-17-7-11-19(12-8-17)38-20-13-14-29-24-23(20)34(4)26(37)32-24/h5-15H,1-4H3,(H,29,32,37)(H2,30,31,36).
What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 515.55 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 11634929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).