3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H26ClF2N3O3S — CID 138610351

IUPAC3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CNC[C@@H]1C(F)F
InChIInChI=1S/C27H26ClF2N3O3S/c1-12-6-13(28)7-16(22(12)36-19-10-31-9-17(19)24(29)30)15-4-5-32-18-8-14(37-23(15)18)11-33-25(34)20-21(26(33)35)27(20,2)3/h4-8,17,19-21,24,31H,9-11H2,1-3H3/t17-,19+,20?,21?/m0/s1
InChIKeyXWVBIJPGONODFU-GUSVMJMASA-N
MW546.04 g/mol
LogP5.30
Rot. Bonds6

About 3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 138610351) has the molecular formula C27H26ClF2N3O3S and a molecular weight of 546.04 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]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-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID138610351
Molecular FormulaC27H26ClF2N3O3S
Molecular Weight546.04 g/mol
Exact Mass545.14
IUPAC Name3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CNC[C@@H]1C(F)F
InChIInChI=1S/C27H26ClF2N3O3S/c1-12-6-13(28)7-16(22(12)36-19-10-31-9-17(19)24(29)30)15-4-5-32-18-8-14(37-23(15)18)11-33-25(34)20-21(26(33)35)27(20,2)3/h4-8,17,19-21,24,31H,9-11H2,1-3H3/t17-,19+,20?,21?/m0/s1
InChIKeyXWVBIJPGONODFU-GUSVMJMASA-N
XLogP5.30
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]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-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]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-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 138610351) is 3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]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-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]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-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1O[C@@H]1CNC[C@@H]1C(F)F.
What is the InChIKey of 3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is XWVBIJPGONODFU-GUSVMJMASA-N. The full InChI is InChI=1S/C27H26ClF2N3O3S/c1-12-6-13(28)7-16(22(12)36-19-10-31-9-17(19)24(29)30)15-4-5-32-18-8-14(37-23(15)18)11-33-25(34)20-21(26(33)35)27(20,2)3/h4-8,17,19-21,24,31H,9-11H2,1-3H3/t17-,19+,20?,21?/m0/s1.
What are the key properties of 3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]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 546.04 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-2-[(3S,4S)-4-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]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 138610351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).