3-[[7-[3-(4-ethylpiperazine-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 168844054

IUPAC3-[[7-[3-(4-ethylpiperazine-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
SMILESCCN1CCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)CC1
InChIInChI=1S/C29H30F3N5O3S/c1-5-35-8-10-36(11-9-35)25(38)20-15(2)12-19(29(30,31)32)34-23(20)17-6-7-33-18-13-16(41-24(17)18)14-37-26(39)21-22(27(37)40)28(21,3)4/h6-7,12-13,21-22H,5,8-11,14H2,1-4H3
InChIKeyRGHHTFGFTTWOEC-UHFFFAOYSA-N
MW585.65 g/mol
LogP4.60
Rot. Bonds5

About 3-[[7-[3-(4-ethylpiperazine-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-(4-ethylpiperazine-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 168844054) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[[7-[3-(4-ethylpiperazine-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-(4-ethylpiperazine-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 CID168844054
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name3-[[7-[3-(4-ethylpiperazine-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
SMILESCCN1CCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)CC1
InChIInChI=1S/C29H30F3N5O3S/c1-5-35-8-10-36(11-9-35)25(38)20-15(2)12-19(29(30,31)32)34-23(20)17-6-7-33-18-13-16(41-24(17)18)14-37-26(39)21-22(27(37)40)28(21,3)4/h6-7,12-13,21-22H,5,8-11,14H2,1-4H3
InChIKeyRGHHTFGFTTWOEC-UHFFFAOYSA-N
XLogP4.60
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[3-(4-ethylpiperazine-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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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-(4-ethylpiperazine-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-(4-ethylpiperazine-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 168844054) is 3-[[7-[3-(4-ethylpiperazine-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-(4-ethylpiperazine-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-(4-ethylpiperazine-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 CCN1CCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)CC1.
What is the InChIKey of 3-[[7-[3-(4-ethylpiperazine-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 RGHHTFGFTTWOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-5-35-8-10-36(11-9-35)25(38)20-15(2)12-19(29(30,31)32)34-23(20)17-6-7-33-18-13-16(41-24(17)18)14-37-26(39)21-22(27(37)40)28(21,3)4/h6-7,12-13,21-22H,5,8-11,14H2,1-4H3.
What are the key properties of 3-[[7-[3-(4-ethylpiperazine-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-(4-ethylpiperazine-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 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-(4-ethylpiperazine-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 168844054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).