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

C23H24F2N6O3S — CID 86678529

IUPAC(3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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(F)F)C[C@H]4C)n23)cc1
InChIInChI=1S/C23H24F2N6O3S/c1-14-3-5-16(6-4-14)35(33,34)30-8-7-18-22(30)27-11-21-26-9-19(31(18)21)17-13-29(12-15(17)2)23(32)28-10-20(24)25/h3-9,11,15,17,20H,10,12-13H2,1-2H3,(H,28,32)/t15-,17+/m1/s1
InChIKeyFTEHBCOHHXKEBE-WBVHZDCISA-N
MW502.55 g/mol
LogP3.24
Rot. Bonds5

About (3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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-methyl-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 86678529) has the molecular formula C23H24F2N6O3S and a molecular weight of 502.55 g/mol. Its IUPAC name is (3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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-methyl-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 CID86678529
Molecular FormulaC23H24F2N6O3S
Molecular Weight502.55 g/mol
Exact Mass502.16
IUPAC Name(3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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(F)F)C[C@H]4C)n23)cc1
InChIInChI=1S/C23H24F2N6O3S/c1-14-3-5-16(6-4-14)35(33,34)30-8-7-18-22(30)27-11-21-26-9-19(31(18)21)17-13-29(12-15(17)2)23(32)28-10-20(24)25/h3-9,11,15,17,20H,10,12-13H2,1-2H3,(H,28,32)/t15-,17+/m1/s1
InChIKeyFTEHBCOHHXKEBE-WBVHZDCISA-N
XLogP3.24
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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-methyl-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-methyl-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 86678529) is (3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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-methyl-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-methyl-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(F)F)C[C@H]4C)n23)cc1.
What is the InChIKey of (3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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 FTEHBCOHHXKEBE-WBVHZDCISA-N. The full InChI is InChI=1S/C23H24F2N6O3S/c1-14-3-5-16(6-4-14)35(33,34)30-8-7-18-22(30)27-11-21-26-9-19(31(18)21)17-13-29(12-15(17)2)23(32)28-10-20(24)25/h3-9,11,15,17,20H,10,12-13H2,1-2H3,(H,28,32)/t15-,17+/m1/s1.
What are the key properties of (3S,4R)-N-(2,2-difluoroethyl)-3-methyl-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-methyl-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 502.55 g/mol, XLogP of 3.24, 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-difluoroethyl)-3-methyl-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 86678529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).