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

C29H30F3N5O3S — CID 168844035

IUPAC6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN[C@H]1CCCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1
InChIInChI=1S/C29H30F3N5O3S/c1-14-10-19(29(30,31)32)35-23(20(14)25(38)36-9-5-6-15(12-36)33-4)17-7-8-34-18-11-16(41-24(17)18)13-37-26(39)21-22(27(37)40)28(21,2)3/h7-8,10-11,15,21-22,33H,5-6,9,12-13H2,1-4H3/t15-,21?,22?/m0/s1
InChIKeyBHRXFTHHLXVJOP-NYMDZQDESA-N
MW585.65 g/mol
LogP4.65
Rot. Bonds5

About 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-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-[(3S)-3-(methylamino)piperidine-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 168844035) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-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-[(3S)-3-(methylamino)piperidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID168844035
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN[C@H]1CCCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1
InChIInChI=1S/C29H30F3N5O3S/c1-14-10-19(29(30,31)32)35-23(20(14)25(38)36-9-5-6-15(12-36)33-4)17-7-8-34-18-11-16(41-24(17)18)13-37-26(39)21-22(27(37)40)28(21,2)3/h7-8,10-11,15,21-22,33H,5-6,9,12-13H2,1-4H3/t15-,21?,22?/m0/s1
InChIKeyBHRXFTHHLXVJOP-NYMDZQDESA-N
XLogP4.65
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-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-[(3S)-3-(methylamino)piperidine-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-[(3S)-3-(methylamino)piperidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844035) is 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-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-[(3S)-3-(methylamino)piperidine-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-[(3S)-3-(methylamino)piperidine-1-carbonyl]-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CN[C@H]1CCCN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1.
What is the InChIKey of 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-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 BHRXFTHHLXVJOP-NYMDZQDESA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-14-10-19(29(30,31)32)35-23(20(14)25(38)36-9-5-6-15(12-36)33-4)17-7-8-34-18-11-16(41-24(17)18)13-37-26(39)21-22(27(37)40)28(21,2)3/h7-8,10-11,15,21-22,33H,5-6,9,12-13H2,1-4H3/t15-,21?,22?/m0/s1.
What are the key properties of 6,6-dimethyl-3-[[7-[4-methyl-3-[(3S)-3-(methylamino)piperidine-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-[(3S)-3-(methylamino)piperidine-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 585.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 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-[(3S)-3-(methylamino)piperidine-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 168844035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).