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

C43H44F3N11O5S2 — CID 158721385

IUPAC(3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCC(F)(F)F)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CNC[C@H]4C)n23)cc1
InChIInChI=1S/C23H23F3N6O3S.C20H21N5O2S/c1-14-3-5-16(6-4-14)36(34,35)31-8-7-18-21(31)28-10-20-27-9-19(32(18)20)17-12-30(11-15(17)2)22(33)29-13-23(24,25)26;1-13-3-5-15(6-4-13)28(26,27)24-8-7-17-20(24)23-12-19-22-11-18(25(17)19)16-10-21-9-14(16)2/h3-10,15,17H,11-13H2,1-2H3,(H,29,33);3-8,11-12,14,16,21H,9-10H2,1-2H3/t15-,17+;14-,16+/m11/s1
InChIKeyIJYQQUGSSSZEMV-PDEAWSDXSA-N
MW916.02 g/mol
LogP6.09
Rot. Bonds7

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

(3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 158721385) has the molecular formula C43H44F3N11O5S2 and a molecular weight of 916.02 g/mol. Its IUPAC name is (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name(3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID158721385
Molecular FormulaC43H44F3N11O5S2
Molecular Weight916.02 g/mol
Exact Mass915.29
IUPAC Name(3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCC(F)(F)F)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CNC[C@H]4C)n23)cc1
InChIInChI=1S/C23H23F3N6O3S.C20H21N5O2S/c1-14-3-5-16(6-4-14)36(34,35)31-8-7-18-21(31)28-10-20-27-9-19(32(18)20)17-12-30(11-15(17)2)22(33)29-13-23(24,25)26;1-13-3-5-15(6-4-13)28(26,27)24-8-7-17-20(24)23-12-19-22-11-18(25(17)19)16-10-21-9-14(16)2/h3-10,15,17H,11-13H2,1-2H3,(H,29,33);3-8,11-12,14,16,21H,9-10H2,1-2H3/t15-,17+;14-,16+/m11/s1
InChIKeyIJYQQUGSSSZEMV-PDEAWSDXSA-N
XLogP6.09
TPSA182.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.02
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Related Compounds

2-[2-(3-{3-[3-(2,2,2-Trifluoro-ethyl)-ureido]-phenyl}-imidazo[1,2-a]pyridin-7-yl)-pyrimidin-4-yl]-imidazole-1-sulfonic acid dimethylamide
CID 68162667
N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 58398871
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 58398903
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 58398908
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-[(1-methylimidazol-4-yl)methyl]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-amine
CID 58398930
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 58557289
1-[3-[7-(4-Sulfamoylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320944
(3R,4S)-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 67216453
(cis)-3-ethyl-4-(6-tosyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 67216455
[10-(Benzenesulfonyl)-12-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanamine
CID 67324251
5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 67329936
5-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 67330481

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 158721385) is (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CN(C(=O)NCC(F)(F)F)C[C@H]4C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CNC[C@H]4C)n23)cc1.
What is the InChIKey of (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is IJYQQUGSSSZEMV-PDEAWSDXSA-N. The full InChI is InChI=1S/C23H23F3N6O3S.C20H21N5O2S/c1-14-3-5-16(6-4-14)36(34,35)31-8-7-18-21(31)28-10-20-27-9-19(32(18)20)17-12-30(11-15(17)2)22(33)29-13-23(24,25)26;1-13-3-5-15(6-4-13)28(26,27)24-8-7-17-20(24)23-12-19-22-11-18(25(17)19)16-10-21-9-14(16)2/h3-10,15,17H,11-13H2,1-2H3,(H,29,33);3-8,11-12,14,16,21H,9-10H2,1-2H3/t15-,17+;14-,16+/m11/s1.
What are the key properties of (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
(3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 916.02 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-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]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4-methylphenyl)sulfonyl-12-[(3R,4S)-4-methylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 158721385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).