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

C28H28FN7O3 — CID 46196997

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea
SMILESCn1c(=O)n(C)c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc21
InChIInChI=1S/C28H28FN7O3/c1-28(2,3)22-16-23(36(33-22)17-9-7-6-8-10-17)32-26(37)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)34(4)27(38)35(25)5/h6-16H,1-5H3,(H2,31,32,37)
InChIKeyKYQYCORGDLOBLY-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.33
Rot. Bonds5

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

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea (PubChem CID 46196997) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea
PubChem CID46196997
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea
SMILESCn1c(=O)n(C)c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc21
InChIInChI=1S/C28H28FN7O3/c1-28(2,3)22-16-23(36(33-22)17-9-7-6-8-10-17)32-26(37)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)34(4)27(38)35(25)5/h6-16H,1-5H3,(H2,31,32,37)
InChIKeyKYQYCORGDLOBLY-UHFFFAOYSA-N
XLogP5.33
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea (CID 46196997) is 1-(3-tert-butyl-1-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea is Cn1c(=O)n(C)c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)ccnc21.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea?
The InChIKey is KYQYCORGDLOBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-28(2,3)22-16-23(36(33-22)17-9-7-6-8-10-17)32-26(37)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)34(4)27(38)35(25)5/h6-16H,1-5H3,(H2,31,32,37).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea has a molecular weight of 529.58 g/mol, XLogP of 5.33, 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-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea is sourced from PubChem (CID 46196997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).