2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide

C21H22F3N3O5S — CID 71616872

IUPAC2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H22F3N3O5S/c1-27-10-17(15-6-7-25-19(15)20(27)28)16-9-13(26-33(29,30)12-21(22,23)24)4-5-18(16)32-14-3-2-8-31-11-14/h4-7,9-10,14,25-26H,2-3,8,11-12H2,1H3
InChIKeyLVPOATBLVBKMSG-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.40
Rot. Bonds6

About 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide

2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide (PubChem CID 71616872) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide
PubChem CID71616872
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H22F3N3O5S/c1-27-10-17(15-6-7-25-19(15)20(27)28)16-9-13(26-33(29,30)12-21(22,23)24)4-5-18(16)32-14-3-2-8-31-11-14/h4-7,9-10,14,25-26H,2-3,8,11-12H2,1H3
InChIKeyLVPOATBLVBKMSG-UHFFFAOYSA-N
XLogP3.40
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide (CID 71616872) is 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide is Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide?
The InChIKey is LVPOATBLVBKMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-27-10-17(15-6-7-25-19(15)20(27)28)16-9-13(26-33(29,30)12-21(22,23)24)4-5-18(16)32-14-3-2-8-31-11-14/h4-7,9-10,14,25-26H,2-3,8,11-12H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide has a molecular weight of 485.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-3-yloxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 71616872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).