4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid

C23H26N4O4S — CID 71016436

IUPAC4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(C3N=CC=CC3NS(=O)(=O)C(C)C)cc2)c(C(=O)O)n1C
InChIInChI=1S/C23H26N4O4S/c1-5-19-17(13-24)20(22(23(28)29)27(19)4)15-8-10-16(11-9-15)21-18(7-6-12-25-21)26-32(30,31)14(2)3/h6-12,14,18,21,26H,5H2,1-4H3,(H,28,29)
InChIKeyMMEUHPANNCGPKL-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.20
Rot. Bonds7

About 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid

4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid (PubChem CID 71016436) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid
PubChem CID71016436
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(C3N=CC=CC3NS(=O)(=O)C(C)C)cc2)c(C(=O)O)n1C
InChIInChI=1S/C23H26N4O4S/c1-5-19-17(13-24)20(22(23(28)29)27(19)4)15-8-10-16(11-9-15)21-18(7-6-12-25-21)26-32(30,31)14(2)3/h6-12,14,18,21,26H,5H2,1-4H3,(H,28,29)
InChIKeyMMEUHPANNCGPKL-UHFFFAOYSA-N
XLogP3.20
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid (CID 71016436) is 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(C3N=CC=CC3NS(=O)(=O)C(C)C)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is MMEUHPANNCGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-5-19-17(13-24)20(22(23(28)29)27(19)4)15-8-10-16(11-9-15)21-18(7-6-12-25-21)26-32(30,31)14(2)3/h6-12,14,18,21,26H,5H2,1-4H3,(H,28,29).
What are the key properties of 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid?
4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 71016436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).