1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C28H25F2N7O2 — CID 69295467

IUPAC1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H25F2N7O2/c1-28(2,3)37-16-25(26(36-37)17-4-6-19(29)7-5-17)35-27(38)34-23-9-8-20(12-22(23)30)39-21-10-11-31-24(13-21)18-14-32-33-15-18/h4-16H,1-3H3,(H,32,33)(H2,34,35,38)
InChIKeyRWHJUCPDDVMMDS-UHFFFAOYSA-N
MW529.55 g/mol
LogP6.80
Rot. Bonds6

About 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295467) has the molecular formula C28H25F2N7O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69295467
Molecular FormulaC28H25F2N7O2
Molecular Weight529.55 g/mol
Exact Mass529.20
IUPAC Name1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H25F2N7O2/c1-28(2,3)37-16-25(26(36-37)17-4-6-19(29)7-5-17)35-27(38)34-23-9-8-20(12-22(23)30)39-21-10-11-31-24(13-21)18-14-32-33-15-18/h4-16H,1-3H3,(H,32,33)(H2,34,35,38)
InChIKeyRWHJUCPDDVMMDS-UHFFFAOYSA-N
XLogP6.80
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Ethoxy-6-(trifluoromethyl)pyridin-4-yl)-3-((5-methyl-6-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)pyridazin-3-yl)methyl)urea
CID 137377911
N-[4-[[2-(1,3-dimethylpyrazol-4-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138575
3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138606
N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138911
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-methylurea
CID 22179674
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxypyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960128
N-[[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 45378043
1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(pyridin-4-ylmethyl)imidazolidin-2-one
CID 118239105
1-(2-Ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377733
1-(2-Ethoxy-3,6-dimethylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377763
N-[2,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138585
N-[3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 156138619

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69295467) is 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is RWHJUCPDDVMMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O2/c1-28(2,3)37-16-25(26(36-37)17-4-6-19(29)7-5-17)35-27(38)34-23-9-8-20(12-22(23)30)39-21-10-11-31-24(13-21)18-14-32-33-15-18/h4-16H,1-3H3,(H,32,33)(H2,34,35,38).
What are the key properties of 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 529.55 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).