1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C32H29FN8O2 — CID 69295495

IUPAC1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5cnccc5c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C32H29FN8O2/c1-32(2,3)41-19-29(30(39-41)21-5-6-22-16-34-11-9-20(22)13-21)38-31(42)37-27-8-7-24(14-26(27)33)43-25-10-12-35-28(15-25)23-17-36-40(4)18-23/h5-19H,1-4H3,(H2,37,38,42)
InChIKeyFUEDKGGABYTUBW-UHFFFAOYSA-N
MW576.64 g/mol
LogP7.22
Rot. Bonds6

About 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295495) has the molecular formula C32H29FN8O2 and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69295495
Molecular FormulaC32H29FN8O2
Molecular Weight576.64 g/mol
Exact Mass576.24
IUPAC Name1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5cnccc5c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C32H29FN8O2/c1-32(2,3)41-19-29(30(39-41)21-5-6-22-16-34-11-9-20(22)13-21)38-31(42)37-27-8-7-24(14-26(27)33)43-25-10-12-35-28(15-25)23-17-36-40(4)18-23/h5-19H,1-4H3,(H2,37,38,42)
InChIKeyFUEDKGGABYTUBW-UHFFFAOYSA-N
XLogP7.22
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

US9133183, Example 91
CID 86270037
1-[2-Fluoro-4-[2-(2-methyltriazol-4-yl)pyridin-4-yl]oxyphenyl]-3-[5-(trifluoromethyl)pyridin-3-yl]urea
CID 25099857
1-[3-(3-Cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105765
1-[2-Fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea
CID 25105828
1-[4-[2-(1-Methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25242469
1-(2,3-Difluorophenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242491
1-Cyclohexyl-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242494
1-[2-Fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 25242519
1-(1-Tert-butylpyrazol-4-yl)-3-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242523
1-(1-Tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242545
1-[2-Fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-fluorophenyl)urea
CID 25242546
1-[2-Fluoro-3-methyl-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 25242547

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69295495) is 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5cnccc5c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is FUEDKGGABYTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O2/c1-32(2,3)41-19-29(30(39-41)21-5-6-22-16-34-11-9-20(22)13-21)38-31(42)37-27-8-7-24(14-26(27)33)43-25-10-12-35-28(15-25)23-17-36-40(4)18-23/h5-19H,1-4H3,(H2,37,38,42).
What are the key properties of 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 576.64 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-isoquinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).