3-[[7-[3-[(3S)-3-(dimethylamino)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

C29H30F3N5O3S — CID 168844068

IUPAC3-[[7-[3-[(3S)-3-(dimethylamino)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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C29H30F3N5O3S/c1-14-10-19(29(30,31)32)34-23(20(14)25(38)36-9-7-15(12-36)35(4)5)17-6-8-33-18-11-16(41-24(17)18)13-37-26(39)21-22(27(37)40)28(21,2)3/h6,8,10-11,15,21-22H,7,9,12-13H2,1-5H3/t15-,21?,22?/m0/s1
InChIKeyZIDOXXIKHDQREC-NYMDZQDESA-N
MW585.65 g/mol
LogP4.60
Rot. Bonds5

About 3-[[7-[3-[(3S)-3-(dimethylamino)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

3-[[7-[3-[(3S)-3-(dimethylamino)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 (PubChem CID 168844068) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[[7-[3-[(3S)-3-(dimethylamino)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.

Molecular Properties

Compound Name3-[[7-[3-[(3S)-3-(dimethylamino)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
PubChem CID168844068
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name3-[[7-[3-[(3S)-3-(dimethylamino)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
SMILESCc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C29H30F3N5O3S/c1-14-10-19(29(30,31)32)34-23(20(14)25(38)36-9-7-15(12-36)35(4)5)17-6-8-33-18-11-16(41-24(17)18)13-37-26(39)21-22(27(37)40)28(21,2)3/h6,8,10-11,15,21-22H,7,9,12-13H2,1-5H3/t15-,21?,22?/m0/s1
InChIKeyZIDOXXIKHDQREC-NYMDZQDESA-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-[(3S)-3-(dimethylamino)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 with MolForge

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Related Compounds

1-[4-[6-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]phenyl]cyclopropane-1-carbonitrile
CID 142581468
1-[6-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]-4-phenylpiperidine-4-carbonitrile
CID 142581485
1-[6-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]-4-methylpiperidine-4-carbonitrile
CID 142581660
(1S,5R)-3-[[7-[3-[(3S)-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
CID 178273424
US12404279, Example 51.
CID 168844026
US12404279, Example 80.
CID 168844029
US12404279, Example 144.
CID 168844035
Example 77 [US12404279]
CID 168844043
US12404279, Example 140.
CID 168844044
US12404279, Example 156.
CID 168844047
US12404279, Example 143.
CID 168844054
US12404279, Example 108.
CID 168844060

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[(3S)-3-(dimethylamino)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?
The IUPAC name of 3-[[7-[3-[(3S)-3-(dimethylamino)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 168844068) is 3-[[7-[3-[(3S)-3-(dimethylamino)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.
What is the SMILES notation for 3-[[7-[3-[(3S)-3-(dimethylamino)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?
The canonical SMILES for 3-[[7-[3-[(3S)-3-(dimethylamino)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 is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CC[C@H](N(C)C)C1.
What is the InChIKey of 3-[[7-[3-[(3S)-3-(dimethylamino)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?
The InChIKey is ZIDOXXIKHDQREC-NYMDZQDESA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-14-10-19(29(30,31)32)34-23(20(14)25(38)36-9-7-15(12-36)35(4)5)17-6-8-33-18-11-16(41-24(17)18)13-37-26(39)21-22(27(37)40)28(21,2)3/h6,8,10-11,15,21-22H,7,9,12-13H2,1-5H3/t15-,21?,22?/m0/s1.
What are the key properties of 3-[[7-[3-[(3S)-3-(dimethylamino)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?
3-[[7-[3-[(3S)-3-(dimethylamino)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 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-[(3S)-3-(dimethylamino)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 is sourced from PubChem (CID 168844068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).