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

C28H31FN6O3 — CID 11699255

IUPAC1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(NCCO)cc3)c(F)c2)ccn1
InChIInChI=1S/C28H31FN6O3/c1-18-15-22(11-12-30-18)38-21-9-10-24(23(29)16-21)32-27(37)33-26-17-25(28(2,3)4)34-35(26)20-7-5-19(6-8-20)31-13-14-36/h5-12,15-17,31,36H,13-14H2,1-4H3,(H2,32,33,37)
InChIKeyPYFMDJILOWLTKE-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.85
Rot. Bonds8

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

1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 11699255) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
PubChem CID11699255
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(NCCO)cc3)c(F)c2)ccn1
InChIInChI=1S/C28H31FN6O3/c1-18-15-22(11-12-30-18)38-21-9-10-24(23(29)16-21)32-27(37)33-26-17-25(28(2,3)4)34-35(26)20-7-5-19(6-8-20)31-13-14-36/h5-12,15-17,31,36H,13-14H2,1-4H3,(H2,32,33,37)
InChIKeyPYFMDJILOWLTKE-UHFFFAOYSA-N
XLogP5.85
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 11699255) is 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(NCCO)cc3)c(F)c2)ccn1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The InChIKey is PYFMDJILOWLTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-18-15-22(11-12-30-18)38-21-9-10-24(23(29)16-21)32-27(37)33-26-17-25(28(2,3)4)34-35(26)20-7-5-19(6-8-20)31-13-14-36/h5-12,15-17,31,36H,13-14H2,1-4H3,(H2,32,33,37).
What are the key properties of 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 518.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(2-hydroxyethylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 11699255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).