3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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

C29H28F3N5O3S — CID 168844047

IUPAC3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC2CCC1CN2
InChIInChI=1S/C29H28F3N5O3S/c1-13-8-19(29(30,31)32)35-23(20(13)25(38)36-11-14-4-5-15(36)10-34-14)17-6-7-33-18-9-16(41-24(17)18)12-37-26(39)21-22(27(37)40)28(21,2)3/h6-9,14-15,21-22,34H,4-5,10-12H2,1-3H3
InChIKeyPPOIEEYFGGMYAL-UHFFFAOYSA-N
MW583.64 g/mol
LogP4.40
Rot. Bonds4

About 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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

3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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 (PubChem CID 168844047) has the molecular formula C29H28F3N5O3S and a molecular weight of 583.64 g/mol. Its IUPAC name is 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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.

Molecular Properties

Compound Name3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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
PubChem CID168844047
Molecular FormulaC29H28F3N5O3S
Molecular Weight583.64 g/mol
Exact Mass583.19
IUPAC Name3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC2CCC1CN2
InChIInChI=1S/C29H28F3N5O3S/c1-13-8-19(29(30,31)32)35-23(20(13)25(38)36-11-14-4-5-15(36)10-34-14)17-6-7-33-18-9-16(41-24(17)18)12-37-26(39)21-22(27(37)40)28(21,2)3/h6-9,14-15,21-22,34H,4-5,10-12H2,1-3H3
InChIKeyPPOIEEYFGGMYAL-UHFFFAOYSA-N
XLogP4.40
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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 with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-thiophen-3-ylindolizine-2-carboxamide
CID 86272489
US10000507, Example 26
CID 117901263
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-ylindolizine-2-carboxamide
CID 86272495
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-3-ylindolizine-2-carboxamide
CID 86272718
(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 140.
CID 168844044
US12404279, Example 143.
CID 168844054
US12404279, Example 108.
CID 168844060

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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?
The IUPAC name of 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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 168844047) is 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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.
What is the SMILES notation for 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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?
The canonical SMILES for 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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 is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC2CCC1CN2.
What is the InChIKey of 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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?
The InChIKey is PPOIEEYFGGMYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3S/c1-13-8-19(29(30,31)32)35-23(20(13)25(38)36-11-14-4-5-15(36)10-34-14)17-6-7-33-18-9-16(41-24(17)18)12-37-26(39)21-22(27(37)40)28(21,2)3/h6-9,14-15,21-22,34H,4-5,10-12H2,1-3H3.
What are the key properties of 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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?
3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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 has a molecular weight of 583.64 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-(2,5-diazabicyclo[2.2.2]octane-2-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 is sourced from PubChem (CID 168844047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).