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

C18H25FN4O4S — CID 138595404

IUPAC2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCCF)cnc3[nH]ccc23)CC1
InChIInChI=1S/C18H25FN4O4S/c1-20-28(25,26)11-12-2-4-13(5-3-12)23-16-14-6-8-21-17(14)22-10-15(16)18(24)27-9-7-19/h6,8,10,12-13,20H,2-5,7,9,11H2,1H3,(H2,21,22,23)
InChIKeyNPMKXUZMBHKGFB-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.21
Rot. Bonds8

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

2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138595404) has the molecular formula C18H25FN4O4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138595404
Molecular FormulaC18H25FN4O4S
Molecular Weight412.49 g/mol
Exact Mass412.16
IUPAC Name2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCCF)cnc3[nH]ccc23)CC1
InChIInChI=1S/C18H25FN4O4S/c1-20-28(25,26)11-12-2-4-13(5-3-12)23-16-14-6-8-21-17(14)22-10-15(16)18(24)27-9-7-19/h6,8,10,12-13,20H,2-5,7,9,11H2,1H3,(H2,21,22,23)
InChIKeyNPMKXUZMBHKGFB-UHFFFAOYSA-N
XLogP2.21
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138595404) is 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CNS(=O)(=O)CC1CCC(Nc2c(C(=O)OCCF)cnc3[nH]ccc23)CC1.
What is the InChIKey of 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NPMKXUZMBHKGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O4S/c1-20-28(25,26)11-12-2-4-13(5-3-12)23-16-14-6-8-21-17(14)22-10-15(16)18(24)27-9-7-19/h6,8,10,12-13,20H,2-5,7,9,11H2,1H3,(H2,21,22,23).
What are the key properties of 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138595404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).