3-[[7-[3-[3,3-difluoro-4-(methylamino)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

C28H26F5N5O3S — CID 168844199

IUPAC3-[[7-[3-[3,3-difluoro-4-(methylamino)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
SMILESCNC1CN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)CC1(F)F
InChIInChI=1S/C28H26F5N5O3S/c1-12-7-16(28(31,32)33)36-21(18(12)23(39)37-10-17(34-4)27(29,30)11-37)14-5-6-35-15-8-13(42-22(14)15)9-38-24(40)19-20(25(38)41)26(19,2)3/h5-8,17,19-20,34H,9-11H2,1-4H3
InChIKeyBPGUKJUVQRSKIV-UHFFFAOYSA-N
MW607.61 g/mol
LogP4.51
Rot. Bonds5

About 3-[[7-[3-[3,3-difluoro-4-(methylamino)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-[3,3-difluoro-4-(methylamino)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 168844199) has the molecular formula C28H26F5N5O3S and a molecular weight of 607.61 g/mol. Its IUPAC name is 3-[[7-[3-[3,3-difluoro-4-(methylamino)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-[3,3-difluoro-4-(methylamino)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 CID168844199
Molecular FormulaC28H26F5N5O3S
Molecular Weight607.61 g/mol
Exact Mass607.17
IUPAC Name3-[[7-[3-[3,3-difluoro-4-(methylamino)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
SMILESCNC1CN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)CC1(F)F
InChIInChI=1S/C28H26F5N5O3S/c1-12-7-16(28(31,32)33)36-21(18(12)23(39)37-10-17(34-4)27(29,30)11-37)14-5-6-35-15-8-13(42-22(14)15)9-38-24(40)19-20(25(38)41)26(19,2)3/h5-8,17,19-20,34H,9-11H2,1-4H3
InChIKeyBPGUKJUVQRSKIV-UHFFFAOYSA-N
XLogP4.51
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[3-[3,3-difluoro-4-(methylamino)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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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[3,3-difluoro-4-(methylamino)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-[3,3-difluoro-4-(methylamino)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 168844199) is 3-[[7-[3-[3,3-difluoro-4-(methylamino)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-[3,3-difluoro-4-(methylamino)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-[3,3-difluoro-4-(methylamino)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 CNC1CN(C(=O)c2c(C)cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)CC1(F)F.
What is the InChIKey of 3-[[7-[3-[3,3-difluoro-4-(methylamino)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 BPGUKJUVQRSKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N5O3S/c1-12-7-16(28(31,32)33)36-21(18(12)23(39)37-10-17(34-4)27(29,30)11-37)14-5-6-35-15-8-13(42-22(14)15)9-38-24(40)19-20(25(38)41)26(19,2)3/h5-8,17,19-20,34H,9-11H2,1-4H3.
What are the key properties of 3-[[7-[3-[3,3-difluoro-4-(methylamino)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-[3,3-difluoro-4-(methylamino)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 607.61 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[3,3-difluoro-4-(methylamino)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 168844199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).