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

C30H28F7N5O4S — CID 168952483

IUPAC3-[[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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CC2(CNC2)C1.O=C(OF)C(F)(F)F
InChIInChI=1S/C28H28F3N5O2S.C2F4O2/c1-13-6-18(28(29,30)31)35-22(21(13)34-14-8-27(9-14)11-32-12-27)16-4-5-33-17-7-15(39-23(16)17)10-36-24(37)19-20(25(36)38)26(19,2)3;3-2(4,5)1(7)8-6/h4-7,14,19-20,32,34H,8-12H2,1-3H3;
InChIKeyZDYGFMNDVDTKSK-UHFFFAOYSA-N
MW687.64 g/mol
LogP5.97
Rot. Bonds5

About 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

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 (PubChem CID 168952483) has the molecular formula C30H28F7N5O4S and a molecular weight of 687.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID168952483
Molecular FormulaC30H28F7N5O4S
Molecular Weight687.64 g/mol
Exact Mass687.18
IUPAC Name3-[[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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CC2(CNC2)C1.O=C(OF)C(F)(F)F
InChIInChI=1S/C28H28F3N5O2S.C2F4O2/c1-13-6-18(28(29,30)31)35-22(21(13)34-14-8-27(9-14)11-32-12-27)16-4-5-33-17-7-15(39-23(16)17)10-36-24(37)19-20(25(36)38)26(19,2)3;3-2(4,5)1(7)8-6/h4-7,14,19-20,32,34H,8-12H2,1-3H3;
InChIKeyZDYGFMNDVDTKSK-UHFFFAOYSA-N
XLogP5.97
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.64
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 168952497
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
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-(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-[(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-[3,4-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-[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
N-[4-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide
CID 168844157
6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170035466
3-[[7-[3-ethenyl-2-methyl-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 168844249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CC2(CNC2)C1.O=C(OF)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZDYGFMNDVDTKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S.C2F4O2/c1-13-6-18(28(29,30)31)35-22(21(13)34-14-8-27(9-14)11-32-12-27)16-4-5-33-17-7-15(39-23(16)17)10-36-24(37)19-20(25(36)38)26(19,2)3;3-2(4,5)1(7)8-6/h4-7,14,19-20,32,34H,8-12H2,1-3H3;.
What are the key properties of 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?
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 has a molecular weight of 687.64 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168952483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).