12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide

C20H16F4N4O2S — CID 2986834

IUPAC12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide
SMILESCC(=O)c1c(N)nc2sc3c(c2c1C(F)(F)F)CCN(C(=O)Nc1ccc(F)cc1)C3
InChIInChI=1S/C20H16F4N4O2S/c1-9(29)14-16(20(22,23)24)15-12-6-7-28(8-13(12)31-18(15)27-17(14)25)19(30)26-11-4-2-10(21)3-5-11/h2-5H,6-8H2,1H3,(H2,25,27)(H,26,30)
InChIKeyPZAHXDYIFCDYCD-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.83
Rot. Bonds2

About 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide

12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide (PubChem CID 2986834) has the molecular formula C20H16F4N4O2S and a molecular weight of 452.43 g/mol. Its IUPAC name is 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide
PubChem CID2986834
Molecular FormulaC20H16F4N4O2S
Molecular Weight452.43 g/mol
Exact Mass452.09
IUPAC Name12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide
SMILESCC(=O)c1c(N)nc2sc3c(c2c1C(F)(F)F)CCN(C(=O)Nc1ccc(F)cc1)C3
InChIInChI=1S/C20H16F4N4O2S/c1-9(29)14-16(20(22,23)24)15-12-6-7-28(8-13(12)31-18(15)27-17(14)25)19(30)26-11-4-2-10(21)3-5-11/h2-5H,6-8H2,1H3,(H2,25,27)(H,26,30)
InChIKeyPZAHXDYIFCDYCD-UHFFFAOYSA-N
XLogP4.83
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide with MolForge

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Related Compounds

2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4137406
2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4557525
3-Amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 10246246
3-Amino-6-(piperazin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 11723489
3-Amino-6-(4-carbamoylpiperazin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23400995
3-Amino-6-(4-(methylamino)piperidin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23401015
3-Amino-6-(4-methylpiperazin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23401016
3-Amino-6-(4-(dimethylamino)piperidin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 45485796
N-(4-fluorophenyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3241369
2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4120238
2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4125628
CID 4131301
CID 4131301

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide?
The IUPAC name of 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide (CID 2986834) is 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide.
What is the SMILES notation for 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide?
The canonical SMILES for 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide is CC(=O)c1c(N)nc2sc3c(c2c1C(F)(F)F)CCN(C(=O)Nc1ccc(F)cc1)C3.
What is the InChIKey of 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide?
The InChIKey is PZAHXDYIFCDYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2S/c1-9(29)14-16(20(22,23)24)15-12-6-7-28(8-13(12)31-18(15)27-17(14)25)19(30)26-11-4-2-10(21)3-5-11/h2-5H,6-8H2,1H3,(H2,25,27)(H,26,30).
What are the key properties of 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide?
12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-11-amino-N-(4-fluorophenyl)-13-(trifluoromethyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxamide is sourced from PubChem (CID 2986834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).