1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea

C29H23ClFN7O2 — CID 25066672

IUPAC1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(Oc3ccc(C#N)nc3)c(Cl)cc2F)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C29H23ClFN7O2/c1-29(2,3)26-14-27(38(37-26)19-7-9-23-17(11-19)5-4-10-33-23)36-28(39)35-24-13-25(21(30)12-22(24)31)40-20-8-6-18(15-32)34-16-20/h4-14,16H,1-3H3,(H2,35,36,39)
InChIKeyYAFDTWYSAUPREF-UHFFFAOYSA-N
MW556.00 g/mol
LogP7.21
Rot. Bonds5

About 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea (PubChem CID 25066672) has the molecular formula C29H23ClFN7O2 and a molecular weight of 556.00 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea
PubChem CID25066672
Molecular FormulaC29H23ClFN7O2
Molecular Weight556.00 g/mol
Exact Mass555.16
IUPAC Name1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(Oc3ccc(C#N)nc3)c(Cl)cc2F)n(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C29H23ClFN7O2/c1-29(2,3)26-14-27(38(37-26)19-7-9-23-17(11-19)5-4-10-33-23)36-28(39)35-24-13-25(21(30)12-22(24)31)40-20-8-6-18(15-32)34-16-20/h4-14,16H,1-3H3,(H2,35,36,39)
InChIKeyYAFDTWYSAUPREF-UHFFFAOYSA-N
XLogP7.21
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.00
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[5-[(5-chloro-3-pyridinyl)oxy]-2-fluorophenyl]urea
CID 67254524
3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294498
4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
CID 167087165
1-[3-tert-butyl-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazol-5-yl]-3-(2,4-difluoro-5-pyridin-3-yloxyphenyl)urea
CID 25066669
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-(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-(3-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25106061
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196677
4-[3-fluoro-4-[(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hydrochloride
CID 67251695
1-[2-fluoro-4-[[2-(methanesulfonamido)-4-pyridinyl]oxy]phenyl]-3-(3-propan-2-yl-1-quinolin-6-ylpyrazol-5-yl)urea
CID 69297909

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea (CID 25066672) is 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cc(Oc3ccc(C#N)nc3)c(Cl)cc2F)n(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea?
The InChIKey is YAFDTWYSAUPREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN7O2/c1-29(2,3)26-14-27(38(37-26)19-7-9-23-17(11-19)5-4-10-33-23)36-28(39)35-24-13-25(21(30)12-22(24)31)40-20-8-6-18(15-32)34-16-20/h4-14,16H,1-3H3,(H2,35,36,39).
What are the key properties of 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea?
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea has a molecular weight of 556.00 g/mol, XLogP of 7.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-[4-chloro-5-[(6-cyano-3-pyridinyl)oxy]-2-fluorophenyl]urea is sourced from PubChem (CID 25066672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).