1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

C40H43FN8O4S2 — CID 69263040

IUPAC1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
SMILESCSCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cccc(OCCN5CCOCC5)c4)n3c2)n(-c2ccc(O)c(F)c2)n1
InChIInChI=1S/C40H43FN8O4S2/c1-40(2,26-54-3)35-23-37(49(46-35)29-11-13-33(50)32(41)22-29)43-39(51)42-24-28-7-4-5-10-34(28)55-31-12-14-36-44-45-38(48(36)25-31)27-8-6-9-30(21-27)53-20-17-47-15-18-52-19-16-47/h4-14,21-23,25,50H,15-20,24,26H2,1-3H3,(H2,42,43,51)
InChIKeyQRLOADJKTSZECV-UHFFFAOYSA-N
MW782.97 g/mol
LogP7.25
Rot. Bonds14

About 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (PubChem CID 69263040) has the molecular formula C40H43FN8O4S2 and a molecular weight of 782.97 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
PubChem CID69263040
Molecular FormulaC40H43FN8O4S2
Molecular Weight782.97 g/mol
Exact Mass782.28
IUPAC Name1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
SMILESCSCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cccc(OCCN5CCOCC5)c4)n3c2)n(-c2ccc(O)c(F)c2)n1
InChIInChI=1S/C40H43FN8O4S2/c1-40(2,26-54-3)35-23-37(49(46-35)29-11-13-33(50)32(41)22-29)43-39(51)42-24-28-7-4-5-10-34(28)55-31-12-14-36-44-45-38(48(36)25-31)27-8-6-9-30(21-27)53-20-17-47-15-18-52-19-16-47/h4-14,21-23,25,50H,15-20,24,26H2,1-3H3,(H2,42,43,51)
InChIKeyQRLOADJKTSZECV-UHFFFAOYSA-N
XLogP7.25
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[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-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
The IUPAC name of 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea (CID 69263040) is 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
The canonical SMILES for 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is CSCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4cccc(OCCN5CCOCC5)c4)n3c2)n(-c2ccc(O)c(F)c2)n1.
What is the InChIKey of 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
The InChIKey is QRLOADJKTSZECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN8O4S2/c1-40(2,26-54-3)35-23-37(49(46-35)29-11-13-33(50)32(41)22-29)43-39(51)42-24-28-7-4-5-10-34(28)55-31-12-14-36-44-45-38(48(36)25-31)27-8-6-9-30(21-27)53-20-17-47-15-18-52-19-16-47/h4-14,21-23,25,50H,15-20,24,26H2,1-3H3,(H2,42,43,51).
What are the key properties of 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea?
1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea has a molecular weight of 782.97 g/mol, XLogP of 7.25, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-hydroxyphenyl)-3-(2-methyl-1-methylsulfanylpropan-2-yl)pyrazol-5-yl]-3-[[2-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 69263040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).