(5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone

C20H20F3N3O4S — CID 68926814

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone
SMILESCc1cc2c(cn1)C(F)N(C(=O)c1cc(S(C)(=O)=O)ccc1N1CCOCC1)C2(F)F
InChIInChI=1S/C20H20F3N3O4S/c1-12-9-16-15(11-24-12)18(21)26(20(16,22)23)19(27)14-10-13(31(2,28)29)3-4-17(14)25-5-7-30-8-6-25/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyGRBRHRPMUWPGGL-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.80
Rot. Bonds3

About (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone (PubChem CID 68926814) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone
PubChem CID68926814
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone
SMILESCc1cc2c(cn1)C(F)N(C(=O)c1cc(S(C)(=O)=O)ccc1N1CCOCC1)C2(F)F
InChIInChI=1S/C20H20F3N3O4S/c1-12-9-16-15(11-24-12)18(21)26(20(16,22)23)19(27)14-10-13(31(2,28)29)3-4-17(14)25-5-7-30-8-6-25/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyGRBRHRPMUWPGGL-UHFFFAOYSA-N
XLogP2.80
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone (CID 68926814) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone is Cc1cc2c(cn1)C(F)N(C(=O)c1cc(S(C)(=O)=O)ccc1N1CCOCC1)C2(F)F.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
The InChIKey is GRBRHRPMUWPGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-12-9-16-15(11-24-12)18(21)26(20(16,22)23)19(27)14-10-13(31(2,28)29)3-4-17(14)25-5-7-30-8-6-25/h3-4,9-11,18H,5-8H2,1-2H3.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone has a molecular weight of 455.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone is sourced from PubChem (CID 68926814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).