2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C19H27FN4O4S — CID 162466045

IUPAC2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNS(=O)(=O)CC1CCC(C)(Nc2c(C(=O)OCCF)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H27FN4O4S/c1-19(6-3-13(4-7-19)12-29(26,27)21-2)24-16-14-5-9-22-17(14)23-11-15(16)18(25)28-10-8-20/h5,9,11,13,21H,3-4,6-8,10,12H2,1-2H3,(H2,22,23,24)
InChIKeyVZEPVJGZWWBRFD-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.60
Rot. Bonds8

About 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 162466045) has the molecular formula C19H27FN4O4S and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID162466045
Molecular FormulaC19H27FN4O4S
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNS(=O)(=O)CC1CCC(C)(Nc2c(C(=O)OCCF)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H27FN4O4S/c1-19(6-3-13(4-7-19)12-29(26,27)21-2)24-16-14-5-9-22-17(14)23-11-15(16)18(25)28-10-8-20/h5,9,11,13,21H,3-4,6-8,10,12H2,1-2H3,(H2,22,23,24)
InChIKeyVZEPVJGZWWBRFD-UHFFFAOYSA-N
XLogP2.60
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 162466045) is 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CNS(=O)(=O)CC1CCC(C)(Nc2c(C(=O)OCCF)cnc3[nH]ccc23)CC1.
What is the InChIKey of 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is VZEPVJGZWWBRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O4S/c1-19(6-3-13(4-7-19)12-29(26,27)21-2)24-16-14-5-9-22-17(14)23-11-15(16)18(25)28-10-8-20/h5,9,11,13,21H,3-4,6-8,10,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[[1-methyl-4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 162466045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).