1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

C40H42FN7O4S — CID 68904870

IUPAC1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4F)n3c2)n(-c2cccc(OCCOC3CCCCO3)c2)n1
InChIInChI=1S/C40H42FN7O4S/c1-40(2,3)34-24-36(48(46-34)28-12-10-13-29(23-28)50-21-22-52-37-17-8-9-20-51-37)43-39(49)42-25-27-11-4-7-16-33(27)53-30-18-19-35-44-45-38(47(35)26-30)31-14-5-6-15-32(31)41/h4-7,10-16,18-19,23-24,26,37H,8-9,17,20-22,25H2,1-3H3,(H2,42,43,49)
InChIKeyYGBIJQSDMHZBPO-UHFFFAOYSA-N
MW735.89 g/mol
LogP8.41
Rot. Bonds12

About 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (PubChem CID 68904870) has the molecular formula C40H42FN7O4S and a molecular weight of 735.89 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
PubChem CID68904870
Molecular FormulaC40H42FN7O4S
Molecular Weight735.89 g/mol
Exact Mass735.30
IUPAC Name1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4F)n3c2)n(-c2cccc(OCCOC3CCCCO3)c2)n1
InChIInChI=1S/C40H42FN7O4S/c1-40(2,3)34-24-36(48(46-34)28-12-10-13-29(23-28)50-21-22-52-37-17-8-9-20-51-37)43-39(49)42-25-27-11-4-7-16-33(27)53-30-18-19-35-44-45-38(47(35)26-30)31-14-5-6-15-32(31)41/h4-7,10-16,18-19,23-24,26,37H,8-9,17,20-22,25H2,1-3H3,(H2,42,43,49)
InChIKeyYGBIJQSDMHZBPO-UHFFFAOYSA-N
XLogP8.41
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (CID 68904870) is 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4F)n3c2)n(-c2cccc(OCCOC3CCCCO3)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
The InChIKey is YGBIJQSDMHZBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN7O4S/c1-40(2,3)34-24-36(48(46-34)28-12-10-13-29(23-28)50-21-22-52-37-17-8-9-20-51-37)43-39(49)42-25-27-11-4-7-16-33(27)53-30-18-19-35-44-45-38(47(35)26-30)31-14-5-6-15-32(31)41/h4-7,10-16,18-19,23-24,26,37H,8-9,17,20-22,25H2,1-3H3,(H2,42,43,49).
What are the key properties of 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea has a molecular weight of 735.89 g/mol, XLogP of 8.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 68904870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).