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

C31H34F3N5O3S — CID 168844044

IUPAC6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-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)N1CCC(CNC(C)C)C1
InChIInChI=1S/C31H34F3N5O3S/c1-15(2)36-12-17-7-9-38(13-17)27(40)22-16(3)10-21(31(32,33)34)37-25(22)19-6-8-35-20-11-18(43-26(19)20)14-39-28(41)23-24(29(39)42)30(23,4)5/h6,8,10-11,15,17,23-24,36H,7,9,12-14H2,1-5H3
InChIKeyBIYRKPSCQOKGRJ-UHFFFAOYSA-N
MW613.71 g/mol
LogP5.29
Rot. Bonds7

About 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]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-[3-[(propan-2-ylamino)methyl]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 168844044) has the molecular formula C31H34F3N5O3S and a molecular weight of 613.71 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]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-[3-[(propan-2-ylamino)methyl]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 CID168844044
Molecular FormulaC31H34F3N5O3S
Molecular Weight613.71 g/mol
Exact Mass613.23
IUPAC Name6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-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)N1CCC(CNC(C)C)C1
InChIInChI=1S/C31H34F3N5O3S/c1-15(2)36-12-17-7-9-38(13-17)27(40)22-16(3)10-21(31(32,33)34)37-25(22)19-6-8-35-20-11-18(43-26(19)20)14-39-28(41)23-24(29(39)42)30(23,4)5/h6,8,10-11,15,17,23-24,36H,7,9,12-14H2,1-5H3
InChIKeyBIYRKPSCQOKGRJ-UHFFFAOYSA-N
XLogP5.29
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 55.29
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-[3-[(propan-2-ylamino)methyl]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

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

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Related Compounds

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
(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
US12404279, Example 80.
CID 168844029
US12404279, Example 144.
CID 168844035
US12404279, Example 77.
CID 168844043
US12404279, Example 156.
CID 168844047
US12404279, Example 143.
CID 168844054
US12404279, Example 108.
CID 168844060
US12404279, Example 87.
CID 168844066
US12404279, Example 82.
CID 168844068
US12404279, Example 128.
CID 168844075

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]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-[3-[(propan-2-ylamino)methyl]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 168844044) is 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]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-[3-[(propan-2-ylamino)methyl]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-[3-[(propan-2-ylamino)methyl]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 Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCC(CNC(C)C)C1.
What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]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 BIYRKPSCQOKGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3S/c1-15(2)36-12-17-7-9-38(13-17)27(40)22-16(3)10-21(31(32,33)34)37-25(22)19-6-8-35-20-11-18(43-26(19)20)14-39-28(41)23-24(29(39)42)30(23,4)5/h6,8,10-11,15,17,23-24,36H,7,9,12-14H2,1-5H3.
What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]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-[3-[(propan-2-ylamino)methyl]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 613.71 g/mol, XLogP of 5.29, 7 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-[3-[(propan-2-ylamino)methyl]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 168844044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).