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

C23H24F3N7O3S — CID 67216455

IUPAC(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C23H24F3N7O3S/c1-3-15-11-31(22(34)28-13-23(24,25)26)12-17(15)20-30-29-19-10-27-21-18(33(19)20)8-9-32(21)37(35,36)16-6-4-14(2)5-7-16/h4-10,15,17H,3,11-13H2,1-2H3,(H,28,34)/t15-,17+/m1/s1
InChIKeyWAXHKGBBPJTGKG-WBVHZDCISA-N
MW535.55 g/mol
LogP3.32
Rot. Bonds5

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

(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 67216455) has the molecular formula C23H24F3N7O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID67216455
Molecular FormulaC23H24F3N7O3S
Molecular Weight535.55 g/mol
Exact Mass535.16
IUPAC Name(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C23H24F3N7O3S/c1-3-15-11-31(22(34)28-13-23(24,25)26)12-17(15)20-30-29-19-10-27-21-18(33(19)20)8-9-32(21)37(35,36)16-6-4-14(2)5-7-16/h4-10,15,17H,3,11-13H2,1-2H3,(H,28,34)/t15-,17+/m1/s1
InChIKeyWAXHKGBBPJTGKG-WBVHZDCISA-N
XLogP3.32
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 67216455) is (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is WAXHKGBBPJTGKG-WBVHZDCISA-N. The full InChI is InChI=1S/C23H24F3N7O3S/c1-3-15-11-31(22(34)28-13-23(24,25)26)12-17(15)20-30-29-19-10-27-21-18(33(19)20)8-9-32(21)37(35,36)16-6-4-14(2)5-7-16/h4-10,15,17H,3,11-13H2,1-2H3,(H,28,34)/t15-,17+/m1/s1.
What are the key properties of (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 67216455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).