4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C23H17F3N6OS — CID 169074712

IUPAC4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCSc1ncc2c(n1)N1CCN=C1C(c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)=C2
InChIInChI=1S/C23H17F3N6OS/c1-34-22-29-12-15-10-17(20-28-8-9-32(20)19(15)31-22)13-2-4-14(5-3-13)21(33)30-18-11-16(6-7-27-18)23(24,25)26/h2-7,10-12H,8-9H2,1H3,(H,27,30,33)
InChIKeyYCPVQNXMYTZITF-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.64
Rot. Bonds4

About 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 169074712) has the molecular formula C23H17F3N6OS and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID169074712
Molecular FormulaC23H17F3N6OS
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Name4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCSc1ncc2c(n1)N1CCN=C1C(c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)=C2
InChIInChI=1S/C23H17F3N6OS/c1-34-22-29-12-15-10-17(20-28-8-9-32(20)19(15)31-22)13-2-4-14(5-3-13)21(33)30-18-11-16(6-7-27-18)23(24,25)26/h2-7,10-12H,8-9H2,1H3,(H,27,30,33)
InChIKeyYCPVQNXMYTZITF-UHFFFAOYSA-N
XLogP4.64
TPSA83.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
8-amino-N,N,3-trimethyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
CID 71222941
4-bromo-3-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86727855
N-(2,6-dimethylpyrimidin-4-yl)-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673003
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 99819963
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90162877
3-fluoro-5-[methyl(pyrimidin-5-yl)amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 51033790
4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 139518979
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170
4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311864

Frequently Asked Questions

What is the IUPAC name of 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 169074712) is 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CSc1ncc2c(n1)N1CCN=C1C(c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)=C2.
What is the InChIKey of 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YCPVQNXMYTZITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6OS/c1-34-22-29-12-15-10-17(20-28-8-9-32(20)19(15)31-22)13-2-4-14(5-3-13)21(33)30-18-11-16(6-7-27-18)23(24,25)26/h2-7,10-12H,8-9H2,1H3,(H,27,30,33).
What are the key properties of 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 482.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-methylsulfanyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-7-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 169074712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).