1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C30H27FN8O2 — CID 25106061

IUPAC1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C#N)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C30H27FN8O2/c1-30(2,3)27-15-28(39(37-27)21-7-5-6-19(12-21)16-32)36-29(40)35-25-9-8-22(13-24(25)31)41-23-10-11-33-26(14-23)20-17-34-38(4)18-20/h5-15,17-18H,1-4H3,(H2,35,36,40)
InChIKeyHDOWRPVPQUZRBH-UHFFFAOYSA-N
MW550.60 g/mol
LogP6.41
Rot. Bonds6

About 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25106061) has the molecular formula C30H27FN8O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25106061
Molecular FormulaC30H27FN8O2
Molecular Weight550.60 g/mol
Exact Mass550.22
IUPAC Name1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C#N)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C30H27FN8O2/c1-30(2,3)27-15-28(39(37-27)21-7-5-6-19(12-21)16-32)36-29(40)35-25-9-8-22(13-24(25)31)41-23-10-11-33-26(14-23)20-17-34-38(4)18-20/h5-15,17-18H,1-4H3,(H2,35,36,40)
InChIKeyHDOWRPVPQUZRBH-UHFFFAOYSA-N
XLogP6.41
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-tert-butyl-1-(4-cyano-3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106034
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297702
1-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105763
1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69296573
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
1-(3-tert-butyl-1-quinazolin-6-ylpyrazol-5-yl)-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69297048
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
1-(3-cyclopentyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242544
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
CID 66729319
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 69295409
1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11606236
1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[3-methyl-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105825

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25106061) is 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C#N)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is HDOWRPVPQUZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O2/c1-30(2,3)27-15-28(39(37-27)21-7-5-6-19(12-21)16-32)36-29(40)35-25-9-8-22(13-24(25)31)41-23-10-11-33-26(14-23)20-17-34-38(4)18-20/h5-15,17-18H,1-4H3,(H2,35,36,40).
What are the key properties of 1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-tert-butyl-1-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 550.60 g/mol, XLogP of 6.41, 6 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-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25106061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).