4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H22FN5O5S2 — CID 167433968

IUPAC4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(S(N)(=O)=O)c(F)c3Oc3c(C)cncc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C22H22FN5O5S2/c1-5-26-20(29)14-6-12-13(9-28(4)21(30)16(12)27-14)19-18(15(23)22(34-19)35(24,31)32)33-17-10(2)7-25-8-11(17)3/h6-9,27H,5H2,1-4H3,(H,26,29)(H2,24,31,32)
InChIKeyGDMJYXZWUYZSHB-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.94
Rot. Bonds6

About 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 167433968) has the molecular formula C22H22FN5O5S2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID167433968
Molecular FormulaC22H22FN5O5S2
Molecular Weight519.58 g/mol
Exact Mass519.10
IUPAC Name4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3sc(S(N)(=O)=O)c(F)c3Oc3c(C)cncc3C)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C22H22FN5O5S2/c1-5-26-20(29)14-6-12-13(9-28(4)21(30)16(12)27-14)19-18(15(23)22(34-19)35(24,31)32)33-17-10(2)7-25-8-11(17)3/h6-9,27H,5H2,1-4H3,(H,26,29)(H2,24,31,32)
InChIKeyGDMJYXZWUYZSHB-UHFFFAOYSA-N
XLogP2.94
TPSA149.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 167433968) is 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3sc(S(N)(=O)=O)c(F)c3Oc3c(C)cncc3C)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is GDMJYXZWUYZSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S2/c1-5-26-20(29)14-6-12-13(9-28(4)21(30)16(12)27-14)19-18(15(23)22(34-19)35(24,31)32)33-17-10(2)7-25-8-11(17)3/h6-9,27H,5H2,1-4H3,(H,26,29)(H2,24,31,32).
What are the key properties of 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethyl-4-pyridinyl)oxy]-4-fluoro-5-sulfamoylthiophen-2-yl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 167433968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).