6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H26F3N5O3S — CID 168844309

IUPAC6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-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)c1C(=O)N1CCNCC1
InChIInChI=1S/C27H26F3N5O3S/c1-13-10-17(27(28,29)30)33-21(18(13)23(36)34-8-6-31-7-9-34)15-4-5-32-16-11-14(39-22(15)16)12-35-24(37)19-20(25(35)38)26(19,2)3/h4-5,10-11,19-20,31H,6-9,12H2,1-3H3
InChIKeyIPTQALHSQZMOPE-UHFFFAOYSA-N
MW557.60 g/mol
LogP3.87
Rot. Bonds4

About 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844309) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID168844309
Molecular FormulaC27H26F3N5O3S
Molecular Weight557.60 g/mol
Exact Mass557.17
IUPAC Name6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-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)c1C(=O)N1CCNCC1
InChIInChI=1S/C27H26F3N5O3S/c1-13-10-17(27(28,29)30)33-21(18(13)23(36)34-8-6-31-7-9-34)15-4-5-32-16-11-14(39-22(15)16)12-35-24(37)19-20(25(35)38)26(19,2)3/h4-5,10-11,19-20,31H,6-9,12H2,1-3H3
InChIKeyIPTQALHSQZMOPE-UHFFFAOYSA-N
XLogP3.87
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844309) is 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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)c1C(=O)N1CCNCC1.
What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is IPTQALHSQZMOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-13-10-17(27(28,29)30)33-21(18(13)23(36)34-8-6-31-7-9-34)15-4-5-32-16-11-14(39-22(15)16)12-35-24(37)19-20(25(35)38)26(19,2)3/h4-5,10-11,19-20,31H,6-9,12H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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 557.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 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-(piperazine-1-carbonyl)-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 168844309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).