7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C18H13F3N6OS2 — CID 159115011

IUPAC7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=CCC=N3)sc2c2cnn(Cc3ncsc3C(F)(F)F)c(=O)c21
InChIInChI=1S/C18H13F3N6OS2/c1-26-13-10(14-16(26)25-12(30-14)5-9-3-2-4-22-9)6-24-27(17(13)28)7-11-15(18(19,20)21)29-8-23-11/h3-4,6,8H,2,5,7H2,1H3
InChIKeyKEYXJNSEICQFBX-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.77
Rot. Bonds4

About 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 159115011) has the molecular formula C18H13F3N6OS2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID159115011
Molecular FormulaC18H13F3N6OS2
Molecular Weight450.47 g/mol
Exact Mass450.05
IUPAC Name7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCn1c2nc(CC3=CCC=N3)sc2c2cnn(Cc3ncsc3C(F)(F)F)c(=O)c21
InChIInChI=1S/C18H13F3N6OS2/c1-26-13-10(14-16(26)25-12(30-14)5-9-3-2-4-22-9)6-24-27(17(13)28)7-11-15(18(19,20)21)29-8-23-11/h3-4,6,8H,2,5,7H2,1H3
InChIKeyKEYXJNSEICQFBX-UHFFFAOYSA-N
XLogP3.77
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

10-[(5-methoxy-1,3-thiazol-4-yl)methyl]-7-methyl-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159068915
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 166834160
4-(4,5-dihydro-1H-pyrazol-3-ylmethyl)-7-methyl-10-(1,3-thiazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158103
4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 167158208
7-methyl-10-[(4-methylpyrimidin-2-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 157358774
7-methyl-4-(methylaminomethyl)-10-[(1-methyl-6,7-dihydroindazol-4-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530852
4-[[7-methyl-9-oxo-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 170028654
7-methyl-10-[(4-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 152829137
10-benzyl-7-methyl-4-(2H-tetrazol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 154589003
4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 142530947
7-methyl-10-[(1-methyltriazol-4-yl)methyl]-4-(2H-pyrrol-5-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 159631177
7-methyl-10-[(1-methylpyrazol-3-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 170028345

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 159115011) is 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(CC3=CCC=N3)sc2c2cnn(Cc3ncsc3C(F)(F)F)c(=O)c21.
What is the InChIKey of 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is KEYXJNSEICQFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6OS2/c1-26-13-10(14-16(26)25-12(30-14)5-9-3-2-4-22-9)6-24-27(17(13)28)7-11-15(18(19,20)21)29-8-23-11/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 450.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3H-pyrrol-5-ylmethyl)-10-[[5-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 159115011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).