2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride

C20H22ClF3N4O3S2 — CID 67399604

IUPAC2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCc1cc(NCCc2csc(SC(C)(C)C(=O)O)n2)n(-c2ccc(OC(F)(F)F)cc2)n1.Cl
InChIInChI=1S/C20H21F3N4O3S2.ClH/c1-12-10-16(27(26-12)14-4-6-15(7-5-14)30-20(21,22)23)24-9-8-13-11-31-18(25-13)32-19(2,3)17(28)29;/h4-7,10-11,24H,8-9H2,1-3H3,(H,28,29);1H
InChIKeyCGWMDIJZTYMGFQ-UHFFFAOYSA-N
MW523.00 g/mol
LogP5.57
Rot. Bonds9

About 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride

2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (PubChem CID 67399604) has the molecular formula C20H22ClF3N4O3S2 and a molecular weight of 523.00 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
PubChem CID67399604
Molecular FormulaC20H22ClF3N4O3S2
Molecular Weight523.00 g/mol
Exact Mass522.08
IUPAC Name2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
SMILESCc1cc(NCCc2csc(SC(C)(C)C(=O)O)n2)n(-c2ccc(OC(F)(F)F)cc2)n1.Cl
InChIInChI=1S/C20H21F3N4O3S2.ClH/c1-12-10-16(27(26-12)14-4-6-15(7-5-14)30-20(21,22)23)24-9-8-13-11-31-18(25-13)32-19(2,3)17(28)29;/h4-7,10-11,24H,8-9H2,1-3H3,(H,28,29);1H
InChIKeyCGWMDIJZTYMGFQ-UHFFFAOYSA-N
XLogP5.57
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride (CID 67399604) is 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is Cc1cc(NCCc2csc(SC(C)(C)C(=O)O)n2)n(-c2ccc(OC(F)(F)F)cc2)n1.Cl.
What is the InChIKey of 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
The InChIKey is CGWMDIJZTYMGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S2.ClH/c1-12-10-16(27(26-12)14-4-6-15(7-5-14)30-20(21,22)23)24-9-8-13-11-31-18(25-13)32-19(2,3)17(28)29;/h4-7,10-11,24H,8-9H2,1-3H3,(H,28,29);1H.
What are the key properties of 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride?
2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride has a molecular weight of 523.00 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67399604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).