1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C24H22ClF2N3O3S — CID 138609769

IUPAC1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CN[C@@H](C(F)F)C1
InChIInChI=1S/C24H22ClF2N3O3S/c1-12-6-13(25)7-17(22(12)33-14-8-19(24(26)27)29-10-14)16-4-5-28-18-9-15(34-23(16)18)11-30-20(31)2-3-21(30)32/h4-7,9,14,19,24,29H,2-3,8,10-11H2,1H3/t14-,19+/m0/s1
InChIKeyWPIOIQSHQKDMCR-IFXJQAMLSA-N
MW505.97 g/mol
LogP4.95
Rot. Bonds6

About 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138609769) has the molecular formula C24H22ClF2N3O3S and a molecular weight of 505.97 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID138609769
Molecular FormulaC24H22ClF2N3O3S
Molecular Weight505.97 g/mol
Exact Mass505.10
IUPAC Name1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CN[C@@H](C(F)F)C1
InChIInChI=1S/C24H22ClF2N3O3S/c1-12-6-13(25)7-17(22(12)33-14-8-19(24(26)27)29-10-14)16-4-5-28-18-9-15(34-23(16)18)11-30-20(31)2-3-21(30)32/h4-7,9,14,19,24,29H,2-3,8,10-11H2,1H3/t14-,19+/m0/s1
InChIKeyWPIOIQSHQKDMCR-IFXJQAMLSA-N
XLogP4.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.97
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 138609769) is 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1O[C@@H]1CN[C@@H](C(F)F)C1.
What is the InChIKey of 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is WPIOIQSHQKDMCR-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H22ClF2N3O3S/c1-12-6-13(25)7-17(22(12)33-14-8-19(24(26)27)29-10-14)16-4-5-28-18-9-15(34-23(16)18)11-30-20(31)2-3-21(30)32/h4-7,9,14,19,24,29H,2-3,8,10-11H2,1H3/t14-,19+/m0/s1.
What are the key properties of 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 505.97 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[5-chloro-2-[(3S,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138609769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).