(3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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

C24H26F2N6O3S — CID 86678511

IUPAC(3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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
SMILESCC[C@@H]1CN(C(=O)NCC(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H26F2N6O3S/c1-3-16-13-30(24(33)29-11-21(25)26)14-18(16)20-10-27-22-12-28-23-19(32(20)22)8-9-31(23)36(34,35)17-6-4-15(2)5-7-17/h4-10,12,16,18,21H,3,11,13-14H2,1-2H3,(H,29,33)/t16-,18+/m1/s1
InChIKeyQJWYQPKPVOXDFT-AEFFLSMTSA-N
MW516.57 g/mol
LogP3.63
Rot. Bonds6

About (3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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-difluoroethyl)-3-ethyl-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 86678511) has the molecular formula C24H26F2N6O3S and a molecular weight of 516.57 g/mol. Its IUPAC name is (3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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-difluoroethyl)-3-ethyl-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 CID86678511
Molecular FormulaC24H26F2N6O3S
Molecular Weight516.57 g/mol
Exact Mass516.18
IUPAC Name(3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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
SMILESCC[C@@H]1CN(C(=O)NCC(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H26F2N6O3S/c1-3-16-13-30(24(33)29-11-21(25)26)14-18(16)20-10-27-22-12-28-23-19(32(20)22)8-9-31(23)36(34,35)17-6-4-15(2)5-7-17/h4-10,12,16,18,21H,3,11,13-14H2,1-2H3,(H,29,33)/t16-,18+/m1/s1
InChIKeyQJWYQPKPVOXDFT-AEFFLSMTSA-N
XLogP3.63
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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-difluoroethyl)-3-ethyl-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 86678511) is (3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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-difluoroethyl)-3-ethyl-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-difluoroethyl)-3-ethyl-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 CC[C@@H]1CN(C(=O)NCC(F)F)C[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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 QJWYQPKPVOXDFT-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H26F2N6O3S/c1-3-16-13-30(24(33)29-11-21(25)26)14-18(16)20-10-27-22-12-28-23-19(32(20)22)8-9-31(23)36(34,35)17-6-4-15(2)5-7-17/h4-10,12,16,18,21H,3,11,13-14H2,1-2H3,(H,29,33)/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-N-(2,2-difluoroethyl)-3-ethyl-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-difluoroethyl)-3-ethyl-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 516.57 g/mol, XLogP of 3.63, 6 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-difluoroethyl)-3-ethyl-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 86678511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).