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

C29H32F3N5O3S — CID 168952523

IUPAC3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane
SMILESCC.Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCC(N)C1
InChIInChI=1S/C27H26F3N5O3S.C2H6/c1-12-8-17(27(28,29)30)33-21(18(12)23(36)34-7-5-13(31)10-34)15-4-6-32-16-9-14(39-22(15)16)11-35-24(37)19-20(25(35)38)26(19,2)3;1-2/h4,6,8-9,13,19-20H,5,7,10-11,31H2,1-3H3;1-2H3
InChIKeyNECNIQDCPUALKN-UHFFFAOYSA-N
MW587.67 g/mol
LogP5.03
Rot. Bonds4

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

3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane (PubChem CID 168952523) has the molecular formula C29H32F3N5O3S and a molecular weight of 587.67 g/mol. Its IUPAC name is 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane.

Molecular Properties

Compound Name3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane
PubChem CID168952523
Molecular FormulaC29H32F3N5O3S
Molecular Weight587.67 g/mol
Exact Mass587.22
IUPAC Name3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane
SMILESCC.Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCC(N)C1
InChIInChI=1S/C27H26F3N5O3S.C2H6/c1-12-8-17(27(28,29)30)33-21(18(12)23(36)34-7-5-13(31)10-34)15-4-6-32-16-9-14(39-22(15)16)11-35-24(37)19-20(25(35)38)26(19,2)3;1-2/h4,6,8-9,13,19-20H,5,7,10-11,31H2,1-3H3;1-2H3
InChIKeyNECNIQDCPUALKN-UHFFFAOYSA-N
XLogP5.03
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane 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 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane?
The IUPAC name of 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane (CID 168952523) is 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane.
What is the SMILES notation for 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane?
The canonical SMILES for 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane is CC.Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCC(N)C1.
What is the InChIKey of 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane?
The InChIKey is NECNIQDCPUALKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3S.C2H6/c1-12-8-17(27(28,29)30)33-21(18(12)23(36)34-7-5-13(31)10-34)15-4-6-32-16-9-14(39-22(15)16)11-35-24(37)19-20(25(35)38)26(19,2)3;1-2/h4,6,8-9,13,19-20H,5,7,10-11,31H2,1-3H3;1-2H3.
What are the key properties of 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane?
3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane has a molecular weight of 587.67 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane is sourced from PubChem (CID 168952523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).