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

C28H29F3N4O3S — CID 168844052

IUPAC6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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[C@H]1CN(C)CCO1
InChIInChI=1S/C28H29F3N4O3S/c1-14-9-20(28(29,30)31)33-23(18(14)10-15-12-34(4)7-8-38-15)17-5-6-32-19-11-16(39-24(17)19)13-35-25(36)21-22(26(35)37)27(21,2)3/h5-6,9,11,15,21-22H,7-8,10,12-13H2,1-4H3/t15-,21?,22?/m0/s1
InChIKeyNPMKXICKSICXEU-NYMDZQDESA-N
MW558.63 g/mol
LogP4.70
Rot. Bonds5

About 6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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-[[(2S)-4-methylmorpholin-2-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844052) has the molecular formula C28H29F3N4O3S and a molecular weight of 558.63 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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-[[(2S)-4-methylmorpholin-2-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID168844052
Molecular FormulaC28H29F3N4O3S
Molecular Weight558.63 g/mol
Exact Mass558.19
IUPAC Name6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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[C@H]1CN(C)CCO1
InChIInChI=1S/C28H29F3N4O3S/c1-14-9-20(28(29,30)31)33-23(18(14)10-15-12-34(4)7-8-38-15)17-5-6-32-19-11-16(39-24(17)19)13-35-25(36)21-22(26(35)37)27(21,2)3/h5-6,9,11,15,21-22H,7-8,10,12-13H2,1-4H3/t15-,21?,22?/m0/s1
InChIKeyNPMKXICKSICXEU-NYMDZQDESA-N
XLogP4.70
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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-[[(2S)-4-methylmorpholin-2-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844052) is 6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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-[[(2S)-4-methylmorpholin-2-yl]methyl]-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-[[(2S)-4-methylmorpholin-2-yl]methyl]-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[C@H]1CN(C)CCO1.
What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NPMKXICKSICXEU-NYMDZQDESA-N. The full InChI is InChI=1S/C28H29F3N4O3S/c1-14-9-20(28(29,30)31)33-23(18(14)10-15-12-34(4)7-8-38-15)17-5-6-32-19-11-16(39-24(17)19)13-35-25(36)21-22(26(35)37)27(21,2)3/h5-6,9,11,15,21-22H,7-8,10,12-13H2,1-4H3/t15-,21?,22?/m0/s1.
What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-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-[[(2S)-4-methylmorpholin-2-yl]methyl]-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 558.63 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 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-[[(2S)-4-methylmorpholin-2-yl]methyl]-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 168844052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).