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

C28H28F3N5O3S — CID 168844029

IUPAC6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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)N1CCN(C)CC1
InChIInChI=1S/C28H28F3N5O3S/c1-14-11-18(28(29,30)31)33-22(19(14)24(37)35-9-7-34(4)8-10-35)16-5-6-32-17-12-15(40-23(16)17)13-36-25(38)20-21(26(36)39)27(20,2)3/h5-6,11-12,20-21H,7-10,13H2,1-4H3
InChIKeyHMEJIXPMSBTFKC-UHFFFAOYSA-N
MW571.63 g/mol
LogP4.21
Rot. Bonds4

About 6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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-(4-methylpiperazine-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 168844029) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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-(4-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID168844029
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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)N1CCN(C)CC1
InChIInChI=1S/C28H28F3N5O3S/c1-14-11-18(28(29,30)31)33-22(19(14)24(37)35-9-7-34(4)8-10-35)16-5-6-32-17-12-15(40-23(16)17)13-36-25(38)20-21(26(36)39)27(20,2)3/h5-6,11-12,20-21H,7-10,13H2,1-4H3
InChIKeyHMEJIXPMSBTFKC-UHFFFAOYSA-N
XLogP4.21
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.21
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-(4-methylpiperazine-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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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-(4-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844029) is 6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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-(4-methylpiperazine-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-(4-methylpiperazine-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)N1CCN(C)CC1.
What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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 HMEJIXPMSBTFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-14-11-18(28(29,30)31)33-22(19(14)24(37)35-9-7-34(4)8-10-35)16-5-6-32-17-12-15(40-23(16)17)13-36-25(38)20-21(26(36)39)27(20,2)3/h5-6,11-12,20-21H,7-10,13H2,1-4H3.
What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-(4-methylpiperazine-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-(4-methylpiperazine-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 571.63 g/mol, XLogP of 4.21, 4 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-(4-methylpiperazine-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 168844029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).