methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate

C28H28F3N7O3S — CID 58366687

IUPACmethyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate
SMILESCOC(=O)CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N7O3S/c1-17-5-6-19(11-23(17)38-16-22(35-36-38)24-13-32-27(42-24)33-14-25(39)41-2)26(40)34-21-10-18(15-37-7-3-4-8-37)9-20(12-21)28(29,30)31/h5-6,9-13,16H,3-4,7-8,14-15H2,1-2H3,(H,32,33)(H,34,40)
InChIKeyKMRUHCNFRZILEP-UHFFFAOYSA-N
MW599.64 g/mol
LogP5.15
Rot. Bonds9

About methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate

methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate (PubChem CID 58366687) has the molecular formula C28H28F3N7O3S and a molecular weight of 599.64 g/mol. Its IUPAC name is methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate
PubChem CID58366687
Molecular FormulaC28H28F3N7O3S
Molecular Weight599.64 g/mol
Exact Mass599.19
IUPAC Namemethyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate
SMILESCOC(=O)CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N7O3S/c1-17-5-6-19(11-23(17)38-16-22(35-36-38)24-13-32-27(42-24)33-14-25(39)41-2)26(40)34-21-10-18(15-37-7-3-4-8-37)9-20(12-21)28(29,30)31/h5-6,9-13,16H,3-4,7-8,14-15H2,1-2H3,(H,32,33)(H,34,40)
InChIKeyKMRUHCNFRZILEP-UHFFFAOYSA-N
XLogP5.15
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate (CID 58366687) is methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate is COC(=O)CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?
The InChIKey is KMRUHCNFRZILEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3S/c1-17-5-6-19(11-23(17)38-16-22(35-36-38)24-13-32-27(42-24)33-14-25(39)41-2)26(40)34-21-10-18(15-37-7-3-4-8-37)9-20(12-21)28(29,30)31/h5-6,9-13,16H,3-4,7-8,14-15H2,1-2H3,(H,32,33)(H,34,40).
What are the key properties of methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?
methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate has a molecular weight of 599.64 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate is sourced from PubChem (CID 58366687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).