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

C28H28F3N5O3S — CID 168844043

IUPAC6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN[C@H]1CCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1
InChIInChI=1S/C28H28F3N5O3S/c1-13-9-18(28(29,30)31)34-22(19(13)24(37)35-8-6-14(11-35)32-4)16-5-7-33-17-10-15(40-23(16)17)12-36-25(38)20-21(26(36)39)27(20,2)3/h5,7,9-10,14,20-21,32H,6,8,11-12H2,1-4H3/t14-,20?,21?/m0/s1
InChIKeyUMDAQLNUNDVRJT-YJPTXTSQSA-N
MW571.63 g/mol
LogP4.26
Rot. Bonds5

About 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-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-[(3S)-3-(methylamino)pyrrolidine-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 168844043) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-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-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID168844043
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN[C@H]1CCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1
InChIInChI=1S/C28H28F3N5O3S/c1-13-9-18(28(29,30)31)34-22(19(13)24(37)35-8-6-14(11-35)32-4)16-5-7-33-17-10-15(40-23(16)17)12-36-25(38)20-21(26(36)39)27(20,2)3/h5,7,9-10,14,20-21,32H,6,8,11-12H2,1-4H3/t14-,20?,21?/m0/s1
InChIKeyUMDAQLNUNDVRJT-YJPTXTSQSA-N
XLogP4.26
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.26
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-[(3S)-3-(methylamino)pyrrolidine-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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Related Compounds

1-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-b]pyridin-2-yl]urea
CID 53322666
US10000507, Example 36
CID 117901233
US10000507, Example 26
CID 117901263
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-2-(1,3-thiazol-5-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907590
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-3-ylindolizine-2-carboxamide
CID 86272718
US10000507, Example 22
CID 117901292
US10000507, Example 24
CID 117901302
US10000507, Example 31
CID 117901602
US10000507, Example 33
CID 117901927
US10000507, Example 15
CID 117902340
(1S,5R)-3-[[7-[3-[(3S)-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
CID 178273424
US12404279, Example 51.
CID 168844026

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-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-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844043) is 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-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-[(3S)-3-(methylamino)pyrrolidine-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-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CN[C@H]1CCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1.
What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-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 UMDAQLNUNDVRJT-YJPTXTSQSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-13-9-18(28(29,30)31)34-22(19(13)24(37)35-8-6-14(11-35)32-4)16-5-7-33-17-10-15(40-23(16)17)12-36-25(38)20-21(26(36)39)27(20,2)3/h5,7,9-10,14,20-21,32H,6,8,11-12H2,1-4H3/t14-,20?,21?/m0/s1.
What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)pyrrolidine-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-[(3S)-3-(methylamino)pyrrolidine-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 571.63 g/mol, XLogP of 4.26, 5 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-[(3S)-3-(methylamino)pyrrolidine-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 168844043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).