3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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

C29H30F3N5O3S — CID 168844352

IUPAC3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C29H30F3N5O3S/c1-13-8-19(29(30,31)32)35-23(20(13)25(38)37-14(2)10-33-11-15(37)3)17-6-7-34-18-9-16(41-24(17)18)12-36-26(39)21-22(27(36)40)28(21,4)5/h6-9,14-15,21-22,33H,10-12H2,1-5H3/t14-,15-,21?,22?/m0/s1
InChIKeyXWTKKCYJUKHWBO-RNXMBNEDSA-N
MW585.65 g/mol
LogP4.65
Rot. Bonds4

About 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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

3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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 (PubChem CID 168844352) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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.

Molecular Properties

Compound Name3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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
PubChem CID168844352
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1[C@@H](C)CNC[C@@H]1C
InChIInChI=1S/C29H30F3N5O3S/c1-13-8-19(29(30,31)32)35-23(20(13)25(38)37-14(2)10-33-11-15(37)3)17-6-7-34-18-9-16(41-24(17)18)12-36-26(39)21-22(27(36)40)28(21,4)5/h6-9,14-15,21-22,33H,10-12H2,1-5H3/t14-,15-,21?,22?/m0/s1
InChIKeyXWTKKCYJUKHWBO-RNXMBNEDSA-N
XLogP4.65
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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 with MolForge

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Related Compounds

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
3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-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 168844292
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
3-[[7-[3,4-dimethyl-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 168952497
3-[[7-[3-[3,3-difluoro-4-(methylamino)pyrrolidine-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 168844199
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;trihydrochloride
CID 168844425
6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride
CID 168844383
3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-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 168844210
3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine
CID 168952496
3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-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;fluoro 2,2,2-trifluoroacetate
CID 168952483
3,3,4-trimethyl-1-[[7-[4-methyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170040800
6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 168844130

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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?
The IUPAC name of 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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 168844352) is 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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.
What is the SMILES notation for 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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?
The canonical SMILES for 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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 is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1[C@@H](C)CNC[C@@H]1C.
What is the InChIKey of 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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?
The InChIKey is XWTKKCYJUKHWBO-RNXMBNEDSA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-13-8-19(29(30,31)32)35-23(20(13)25(38)37-14(2)10-33-11-15(37)3)17-6-7-34-18-9-16(41-24(17)18)12-36-26(39)21-22(27(36)40)28(21,4)5/h6-9,14-15,21-22,33H,10-12H2,1-5H3/t14-,15-,21?,22?/m0/s1.
What are the key properties of 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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?
3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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 has a molecular weight of 585.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[(2S,6S)-2,6-dimethylpiperazine-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 is sourced from PubChem (CID 168844352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).