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

C19H27FN4O4S — CID 138624651

IUPAC2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNS(=O)(=O)CC1CCC(N(C)c2c(C(=O)OCCF)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H27FN4O4S/c1-21-29(26,27)12-13-3-5-14(6-4-13)24(2)17-15-7-9-22-18(15)23-11-16(17)19(25)28-10-8-20/h7,9,11,13-14,21H,3-6,8,10,12H2,1-2H3,(H,22,23)
InChIKeySKTSYBJHCHBGQF-UHFFFAOYSA-N
MW426.51 g/mol
LogP2.23
Rot. Bonds8

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

2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138624651) has the molecular formula C19H27FN4O4S and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138624651
Molecular FormulaC19H27FN4O4S
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNS(=O)(=O)CC1CCC(N(C)c2c(C(=O)OCCF)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H27FN4O4S/c1-21-29(26,27)12-13-3-5-14(6-4-13)24(2)17-15-7-9-22-18(15)23-11-16(17)19(25)28-10-8-20/h7,9,11,13-14,21H,3-6,8,10,12H2,1-2H3,(H,22,23)
InChIKeySKTSYBJHCHBGQF-UHFFFAOYSA-N
XLogP2.23
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138624651) is 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CNS(=O)(=O)CC1CCC(N(C)c2c(C(=O)OCCF)cnc3[nH]ccc23)CC1.
What is the InChIKey of 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is SKTSYBJHCHBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O4S/c1-21-29(26,27)12-13-3-5-14(6-4-13)24(2)17-15-7-9-22-18(15)23-11-16(17)19(25)28-10-8-20/h7,9,11,13-14,21H,3-6,8,10,12H2,1-2H3,(H,22,23).
What are the key properties of 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138624651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).