(11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C24H21F3N6OS — CID 46238865

IUPAC(11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C24H21F3N6OS/c1-31-21(34)19-20(33-17-9-5-8-16(17)29-23(31)33)30-32(22(19)35-15-6-3-2-4-7-15)13-14-10-11-18(28-12-14)24(25,26)27/h2-4,6-7,10-12,16-17H,5,8-9,13H2,1H3/t16-,17+/m1/s1
InChIKeyVZCMWVCGKMQRSW-SJORKVTESA-N
MW498.53 g/mol
LogP4.68
Rot. Bonds4

About (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 46238865) has the molecular formula C24H21F3N6OS and a molecular weight of 498.53 g/mol. Its IUPAC name is (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID46238865
Molecular FormulaC24H21F3N6OS
Molecular Weight498.53 g/mol
Exact Mass498.14
IUPAC Name(11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C24H21F3N6OS/c1-31-21(34)19-20(33-17-9-5-8-16(17)29-23(31)33)30-32(22(19)35-15-6-3-2-4-7-15)13-14-10-11-18(28-12-14)24(25,26)27/h2-4,6-7,10-12,16-17H,5,8-9,13H2,1H3/t16-,17+/m1/s1
InChIKeyVZCMWVCGKMQRSW-SJORKVTESA-N
XLogP4.68
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Related Compounds

4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
CID 58456650
4-[[4-[(1Z,3Z)-5-fluoro-1-(methylideneamino)penta-1,3-dienyl]phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 129194470
5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 130234607
4-[[(11R)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzenesulfonamide
CID 155122455
4-[[(11R,16S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-4-yl]methyl]benzoic acid
CID 166867762
(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 118601872
8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 76788676
(11S,15R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 127027178
(11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 163959409
(11R)-5-cyclopentylsulfanyl-4-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-methyl-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 58456656
(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 10496436
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;ethanol
CID 159145530

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 46238865) is (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is VZCMWVCGKMQRSW-SJORKVTESA-N. The full InChI is InChI=1S/C24H21F3N6OS/c1-31-21(34)19-20(33-17-9-5-8-16(17)29-23(31)33)30-32(22(19)35-15-6-3-2-4-7-15)13-14-10-11-18(28-12-14)24(25,26)27/h2-4,6-7,10-12,16-17H,5,8-9,13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 498.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-8-methyl-5-phenylsulfanyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 46238865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).