6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H28F3N5O2S — CID 168844075

IUPAC6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNCC1
InChIInChI=1S/C27H28F3N5O2S/c1-13-10-18(27(28,29)30)34-22(21(13)33-14-4-7-31-8-5-14)16-6-9-32-17-11-15(38-23(16)17)12-35-24(36)19-20(25(35)37)26(19,2)3/h6,9-11,14,19-20,31,33H,4-5,7-8,12H2,1-3H3
InChIKeyCTSXQMIRLCOLPF-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.99
Rot. Bonds5

About 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844075) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID168844075
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.62 g/mol
Exact Mass543.19
IUPAC Name6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNCC1
InChIInChI=1S/C27H28F3N5O2S/c1-13-10-18(27(28,29)30)34-22(21(13)33-14-4-7-31-8-5-14)16-6-9-32-17-11-15(38-23(16)17)12-35-24(36)19-20(25(35)37)26(19,2)3/h6,9-11,14,19-20,31,33H,4-5,7-8,12H2,1-3H3
InChIKeyCTSXQMIRLCOLPF-UHFFFAOYSA-N
XLogP4.99
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844075) is 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNCC1.
What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CTSXQMIRLCOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-13-10-18(27(28,29)30)34-22(21(13)33-14-4-7-31-8-5-14)16-6-9-32-17-11-15(38-23(16)17)12-35-24(36)19-20(25(35)37)26(19,2)3/h6,9-11,14,19-20,31,33H,4-5,7-8,12H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 543.62 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[[7-[4-methyl-3-(piperidin-4-ylamino)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 168844075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).