(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

C24H25F2N7O3S — CID 58557614

IUPAC(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
SMILESCC[C@@H]1CN(C(=O)N2CC(F)(F)C2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H25F2N7O3S/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/h4-10,16,18H,3,11-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyGDPRPIXEZVWLCP-AEFFLSMTSA-N
MW529.57 g/mol
LogP3.12
Rot. Bonds4

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

(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 (PubChem CID 58557614) has the molecular formula C24H25F2N7O3S and a molecular weight of 529.57 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.

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
PubChem CID58557614
Molecular FormulaC24H25F2N7O3S
Molecular Weight529.57 g/mol
Exact Mass529.17
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
SMILESCC[C@@H]1CN(C(=O)N2CC(F)(F)C2)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C24H25F2N7O3S/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/h4-10,16,18H,3,11-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyGDPRPIXEZVWLCP-AEFFLSMTSA-N
XLogP3.12
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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?
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 (CID 58557614) 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.
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?
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 is CC[C@@H]1CN(C(=O)N2CC(F)(F)C2)C[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?
The InChIKey is GDPRPIXEZVWLCP-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H25F2N7O3S/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/h4-10,16,18H,3,11-14H2,1-2H3/t16-,18+/m1/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?
(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 has a molecular weight of 529.57 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 58557614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).