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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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).