(3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C44H47F2N13O5S2 — CID 158274236

About (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

(3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 158274236) has the molecular formula C44H47F2N13O5S2 and a molecular weight of 940.08 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 158274236
• Molecular Formula: C44H47F2N13O5S2
• Molecular Weight: 940.08 g/mol
• Exact Mass: 939.32
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CC[C@@H]1CN(C(=O)N2CC(F)(F)C2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1CNC[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C24H25F2N7O3S.C20H22N6O2S/c1-3-16-11-30(23(34)31-13-24(25,26)14-31)12-18(16)21-29-28-20-10-27-22-19(33(20)21)8-9-32(22)37(35,36)17-6-4-15(2)5-7-17;1-3-14-10-21-11-16(14)19-24-23-18-12-22-20-17(26(18)19)8-9-25(20)29(27,28)15-6-4-13(2)5-7-15/h4-10,16,18H,3,11-14H2,1-2H3;4-9,12,14,16,21H,3,10-11H2,1-2H3/t16-,18+;14-,16+/m11/s1
• InChIKey: GJKHCAPAVJSGSC-GGNQFKRVSA-N
• XLogP: 5.46
• TPSA: 199.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 158274236) is (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1CN(C(=O)N2CC(F)(F)C2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CC[C@@H]1CNC[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is GJKHCAPAVJSGSC-GGNQFKRVSA-N. The full InChI is InChI=1S/C24H25F2N7O3S.C20H22N6O2S/c1-3-16-11-30(23(34)31-13-24(25,26)14-31)12-18(16)21-29-28-20-10-27-22-19(33(20)21)8-9-32(22)37(35,36)17-6-4-15(2)5-7-17;1-3-14-10-21-11-16(14)19-24-23-18-12-22-20-17(26(18)19)8-9-25(20)29(27,28)15-6-4-13(2)5-7-15/h4-10,16,18H,3,11-14H2,1-2H3;4-9,12,14,16,21H,3,10-11H2,1-2H3/t16-,18+;14-,16+/m11/s1.

What are the key properties of (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

(3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 940.08 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[(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]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 158274236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).