2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate

C97H111F3N7O18PS3 — CID 161185881

IUPAC2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCC(C)=O)cn1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCC(C)O)cn1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCc2ccc3cccnc3n2)cn1S(=O)(=O)c1ccc(C)cc1.Nc1ncccc1C=O.[2H]CP
InChIInChI=1S/C34H34FN3O5S.C28H34FNO6S.C28H32FNO6S.C6H6N2O.CH5P/c1-4-43-33(39)21-29(26-13-17-32(42-3)30(35)20-26)31-19-24(22-38(31)44(40,41)28-15-10-23(2)11-16-28)7-5-9-27-14-12-25-8-6-18-36-34(25)37-27;2*1-5-36-28(32)17-24(22-11-14-27(35-4)25(29)16-22)26-15-21(8-6-7-20(3)31)18-30(26)37(33,34)23-12-9-19(2)10-13-23;7-6-5(4-9)2-1-3-8-6;1-2/h6,8,10-20,22,29H,4-5,7,9,21H2,1-3H3;9-16,18,20,24,31H,5-8,17H2,1-4H3;9-16,18,24H,5-8,17H2,1-4H3;1-4H,(H2,7,8);2H2,1H3/i;;;;1D
InChIKeyUTBOIAUMOZEJEG-KBJZJHATSA-N
MW1848.16 g/mol
LogP17.50
Rot. Bonds37

About 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate

2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate (PubChem CID 161185881) has the molecular formula C97H111F3N7O18PS3 and a molecular weight of 1848.16 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate
PubChem CID161185881
Molecular FormulaC97H111F3N7O18PS3
Molecular Weight1848.16 g/mol
Exact Mass1846.69
IUPAC Name2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCC(C)=O)cn1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCC(C)O)cn1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCc2ccc3cccnc3n2)cn1S(=O)(=O)c1ccc(C)cc1.Nc1ncccc1C=O.[2H]CP
InChIInChI=1S/C34H34FN3O5S.C28H34FNO6S.C28H32FNO6S.C6H6N2O.CH5P/c1-4-43-33(39)21-29(26-13-17-32(42-3)30(35)20-26)31-19-24(22-38(31)44(40,41)28-15-10-23(2)11-16-28)7-5-9-27-14-12-25-8-6-18-36-34(25)37-27;2*1-5-36-28(32)17-24(22-11-14-27(35-4)25(29)16-22)26-15-21(8-6-7-20(3)31)18-30(26)37(33,34)23-12-9-19(2)10-13-23;7-6-5(4-9)2-1-3-8-6;1-2/h6,8,10-20,22,29H,4-5,7,9,21H2,1-3H3;9-16,18,20,24,31H,5-8,17H2,1-4H3;9-16,18,24H,5-8,17H2,1-4H3;1-4H,(H2,7,8);2H2,1H3/i;;;;1D
InChIKeyUTBOIAUMOZEJEG-KBJZJHATSA-N
XLogP17.50
TPSA342.86 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.16
LogP ≤ 517.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate with MolForge

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Related Compounds

Sodium;2-aminopyridine-3-carbaldehyde;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;hydroxide
CID 159882792
N-[2,4-difluoro-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-methylbenzenesulfonamide;N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-(furan-2-yl)benzenesulfonamide;N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 162161019

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate (CID 161185881) is 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate is CCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCC(C)=O)cn1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCC(C)O)cn1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)CC(c1ccc(OC)c(F)c1)c1cc(CCCc2ccc3cccnc3n2)cn1S(=O)(=O)c1ccc(C)cc1.Nc1ncccc1C=O.[2H]CP.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate?
The InChIKey is UTBOIAUMOZEJEG-KBJZJHATSA-N. The full InChI is InChI=1S/C34H34FN3O5S.C28H34FNO6S.C28H32FNO6S.C6H6N2O.CH5P/c1-4-43-33(39)21-29(26-13-17-32(42-3)30(35)20-26)31-19-24(22-38(31)44(40,41)28-15-10-23(2)11-16-28)7-5-9-27-14-12-25-8-6-18-36-34(25)37-27;2*1-5-36-28(32)17-24(22-11-14-27(35-4)25(29)16-22)26-15-21(8-6-7-20(3)31)18-30(26)37(33,34)23-12-9-19(2)10-13-23;7-6-5(4-9)2-1-3-8-6;1-2/h6,8,10-20,22,29H,4-5,7,9,21H2,1-3H3;9-16,18,20,24,31H,5-8,17H2,1-4H3;9-16,18,24H,5-8,17H2,1-4H3;1-4H,(H2,7,8);2H2,1H3/i;;;;1D.
What are the key properties of 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate?
2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate has a molecular weight of 1848.16 g/mol, XLogP of 17.50, 37 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;deuteriomethylphosphane;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-(4-hydroxypentyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-[3-(1,8-naphthyridin-2-yl)propyl]pyrrol-2-yl]propanoate;ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-(4-methylphenyl)sulfonyl-4-(4-oxopentyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 161185881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).