(3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide

C23H23F2IN6O3S — CID 89452998

IUPAC(3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCC(C)(F)F)C[C@H]4I)n23)cc1
InChIInChI=1S/C23H23F2IN6O3S/c1-14-3-5-15(6-4-14)36(34,35)31-8-7-18-21(31)28-10-20-27-9-19(32(18)20)16-11-30(12-17(16)26)22(33)29-13-23(2,24)25/h3-10,16-17H,11-13H2,1-2H3,(H,29,33)/t16-,17+/m0/s1
InChIKeyIRDMCPPPZJBIIY-DLBZAZTESA-N
MW628.44 g/mol
LogP3.80
Rot. Bonds5

About (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide

(3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide (PubChem CID 89452998) has the molecular formula C23H23F2IN6O3S and a molecular weight of 628.44 g/mol. Its IUPAC name is (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide
PubChem CID89452998
Molecular FormulaC23H23F2IN6O3S
Molecular Weight628.44 g/mol
Exact Mass628.06
IUPAC Name(3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCC(C)(F)F)C[C@H]4I)n23)cc1
InChIInChI=1S/C23H23F2IN6O3S/c1-14-3-5-15(6-4-14)36(34,35)31-8-7-18-21(31)28-10-20-27-9-19(32(18)20)16-11-30(12-17(16)26)22(33)29-13-23(2,24)25/h3-10,16-17H,11-13H2,1-2H3,(H,29,33)/t16-,17+/m0/s1
InChIKeyIRDMCPPPZJBIIY-DLBZAZTESA-N
XLogP3.80
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide (CID 89452998) is (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCC(C)(F)F)C[C@H]4I)n23)cc1.
What is the InChIKey of (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
The InChIKey is IRDMCPPPZJBIIY-DLBZAZTESA-N. The full InChI is InChI=1S/C23H23F2IN6O3S/c1-14-3-5-15(6-4-14)36(34,35)31-8-7-18-21(31)28-10-20-27-9-19(32(18)20)16-11-30(12-17(16)26)22(33)29-13-23(2,24)25/h3-10,16-17H,11-13H2,1-2H3,(H,29,33)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide?
(3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide has a molecular weight of 628.44 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2,2-difluoropropyl)-3-iodo-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 89452998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).