1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

C31H32F3N7OS2 — CID 69061656

IUPAC1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)(C)c1cc(N(Cc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)C(N)=O)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C31H32F3N7OS2/c1-19(2)28-37-36-26-15-14-23(18-39(26)28)44-24-9-7-6-8-20(24)17-40(29(35)42)27-16-25(30(3,4)43-5)38-41(27)22-12-10-21(11-13-22)31(32,33)34/h6-16,18-19H,17H2,1-5H3,(H2,35,42)
InChIKeyIGGJULCTGDTKLU-UHFFFAOYSA-N
MW639.77 g/mol
LogP7.89
Rot. Bonds9

About 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 69061656) has the molecular formula C31H32F3N7OS2 and a molecular weight of 639.77 g/mol. Its IUPAC name is 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
PubChem CID69061656
Molecular FormulaC31H32F3N7OS2
Molecular Weight639.77 g/mol
Exact Mass639.21
IUPAC Name1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)(C)c1cc(N(Cc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)C(N)=O)n(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C31H32F3N7OS2/c1-19(2)28-37-36-26-15-14-23(18-39(26)28)44-24-9-7-6-8-20(24)17-40(29(35)42)27-16-25(30(3,4)43-5)38-41(27)22-12-10-21(11-13-22)31(32,33)34/h6-16,18-19H,17H2,1-5H3,(H2,35,42)
InChIKeyIGGJULCTGDTKLU-UHFFFAOYSA-N
XLogP7.89
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[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-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The IUPAC name of 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 69061656) is 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The canonical SMILES for 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CSC(C)(C)c1cc(N(Cc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)C(N)=O)n(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The InChIKey is IGGJULCTGDTKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7OS2/c1-19(2)28-37-36-26-15-14-23(18-39(26)28)44-24-9-7-6-8-20(24)17-40(29(35)42)27-16-25(30(3,4)43-5)38-41(27)22-12-10-21(11-13-22)31(32,33)34/h6-16,18-19H,17H2,1-5H3,(H2,35,42).
What are the key properties of 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea has a molecular weight of 639.77 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 69061656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).