[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

C28H26F3N5O2S — CID 77260207

IUPAC[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)N3CC(NC4CCN(C(=O)c5nccs5)C4)C3)cc21
InChIInChI=1S/C28H26F3N5O2S/c1-34-16-23(17-2-5-19(6-3-17)28(29,30)31)22-7-4-18(12-24(22)34)26(37)36-14-21(15-36)33-20-8-10-35(13-20)27(38)25-32-9-11-39-25/h2-7,9,11-12,16,20-21,33H,8,10,13-15H2,1H3
InChIKeyFDQDMHFEGIDJGF-UHFFFAOYSA-N
MW553.61 g/mol
LogP4.65
Rot. Bonds5

About [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone

[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone (PubChem CID 77260207) has the molecular formula C28H26F3N5O2S and a molecular weight of 553.61 g/mol. Its IUPAC name is [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
PubChem CID77260207
Molecular FormulaC28H26F3N5O2S
Molecular Weight553.61 g/mol
Exact Mass553.18
IUPAC Name[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
SMILESCn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)N3CC(NC4CCN(C(=O)c5nccs5)C4)C3)cc21
InChIInChI=1S/C28H26F3N5O2S/c1-34-16-23(17-2-5-19(6-3-17)28(29,30)31)22-7-4-18(12-24(22)34)26(37)36-14-21(15-36)33-20-8-10-35(13-20)27(38)25-32-9-11-39-25/h2-7,9,11-12,16,20-21,33H,8,10,13-15H2,1H3
InChIKeyFDQDMHFEGIDJGF-UHFFFAOYSA-N
XLogP4.65
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The IUPAC name of [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone (CID 77260207) is [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone.
What is the SMILES notation for [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The canonical SMILES for [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)N3CC(NC4CCN(C(=O)c5nccs5)C4)C3)cc21.
What is the InChIKey of [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
The InChIKey is FDQDMHFEGIDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2S/c1-34-16-23(17-2-5-19(6-3-17)28(29,30)31)22-7-4-18(12-24(22)34)26(37)36-14-21(15-36)33-20-8-10-35(13-20)27(38)25-32-9-11-39-25/h2-7,9,11-12,16,20-21,33H,8,10,13-15H2,1H3.
What are the key properties of [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone?
[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone has a molecular weight of 553.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone is sourced from PubChem (CID 77260207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).