4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide

C20H18F3N7O2S — CID 164834494

IUPAC4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N7O2S/c1-10-26-14-17(32)30(9-20(21,22)23)13-8-25-19(28-15(13)29(3)18(14)33-10)27-12-6-4-11(5-7-12)16(31)24-2/h4-8H,9H2,1-3H3,(H,24,31)(H,25,27,28)
InChIKeyOPYHCMDCQHRORH-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.64
Rot. Bonds4

About 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide

4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide (PubChem CID 164834494) has the molecular formula C20H18F3N7O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide
PubChem CID164834494
Molecular FormulaC20H18F3N7O2S
Molecular Weight477.47 g/mol
Exact Mass477.12
IUPAC Name4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N7O2S/c1-10-26-14-17(32)30(9-20(21,22)23)13-8-25-19(28-15(13)29(3)18(14)33-10)27-12-6-4-11(5-7-12)16(31)24-2/h4-8H,9H2,1-3H3,(H,24,31)(H,25,27,28)
InChIKeyOPYHCMDCQHRORH-UHFFFAOYSA-N
XLogP3.64
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

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N-(4-(6-(ethylamino)pyrimidin-4-yl)thiazol-2-yl)-4-fluoro-N-methylbenzamide
CID 16660140
2,5,9-trimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287529
N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide
CID 155721827
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,6S)-2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 70681620
[(2S)-5-fluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 70685892
(2-Methyl-4-phenyl-1,3-thiazol-5-yl)-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
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CID 71681890
2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 118713249
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N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluorophenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 155529393

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide (CID 164834494) is 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)cc1.
What is the InChIKey of 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide?
The InChIKey is OPYHCMDCQHRORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2S/c1-10-26-14-17(32)30(9-20(21,22)23)13-8-25-19(28-15(13)29(3)18(14)33-10)27-12-6-4-11(5-7-12)16(31)24-2/h4-8H,9H2,1-3H3,(H,24,31)(H,25,27,28).
What are the key properties of 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide?
4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide has a molecular weight of 477.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-8-oxo-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 164834494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).