(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

C24H30F2N6OS — CID 58456656

IUPAC(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
SMILESCC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(C(C)(F)F)nc2)c1SC1CCCC1
InChIInChI=1S/C24H30F2N6OS/c1-14(2)17-13-31-20-19(21(33)30(4)23(31)28-17)22(34-16-7-5-6-8-16)32(29-20)12-15-9-10-18(27-11-15)24(3,25)26/h9-11,14,16-17H,5-8,12-13H2,1-4H3/t17-/m0/s1
InChIKeyHTTSMYUKLAOVSA-KRWDZBQOSA-N
MW488.61 g/mol
LogP4.76
Rot. Bonds6

About (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

(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 (PubChem CID 58456656) has the molecular formula C24H30F2N6OS and a molecular weight of 488.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58456656
Molecular FormulaC24H30F2N6OS
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name(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
SMILESCC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(C(C)(F)F)nc2)c1SC1CCCC1
InChIInChI=1S/C24H30F2N6OS/c1-14(2)17-13-31-20-19(21(33)30(4)23(31)28-17)22(34-16-7-5-6-8-16)32(29-20)12-15-9-10-18(27-11-15)24(3,25)26/h9-11,14,16-17H,5-8,12-13H2,1-4H3/t17-/m0/s1
InChIKeyHTTSMYUKLAOVSA-KRWDZBQOSA-N
XLogP4.76
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(Cc2ccc(C(C)(F)F)nc2)c1SC1CCCC1.
What is the InChIKey of (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?
The InChIKey is HTTSMYUKLAOVSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30F2N6OS/c1-14(2)17-13-31-20-19(21(33)30(4)23(31)28-17)22(34-16-7-5-6-8-16)32(29-20)12-15-9-10-18(27-11-15)24(3,25)26/h9-11,14,16-17H,5-8,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58456656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).