3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid

C27H27N3O6 — CID 168643530

IUPAC3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2C(C)(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H27N3O6/c1-27(2,3)18-12-11-16(24(31)32)13-19(18)30-22(26(34)36-5)21(25(33)35-4)20(17(14-28)23(30)29)15-9-7-6-8-10-15/h6-13,20H,29H2,1-5H3,(H,31,32)
InChIKeyPFXCCKJZSGDIOR-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.58
Rot. Bonds5

About 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid (PubChem CID 168643530) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid.

Molecular Properties

Compound Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
PubChem CID168643530
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2C(C)(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H27N3O6/c1-27(2,3)18-12-11-16(24(31)32)13-19(18)30-22(26(34)36-5)21(25(33)35-4)20(17(14-28)23(30)29)15-9-7-6-8-10-15/h6-13,20H,29H2,1-5H3,(H,31,32)
InChIKeyPFXCCKJZSGDIOR-UHFFFAOYSA-N
XLogP3.58
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-(2-methoxyanilino)-5-methoxycarbonylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644608
dimethyl 6-amino-5-cyano-1-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643859
dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641625
dimethyl 6-amino-5-cyano-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
dimethyl 6-amino-5-cyano-1-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid?
The IUPAC name of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid (CID 168643530) is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid.
What is the SMILES notation for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid?
The canonical SMILES for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2C(C)(C)C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid?
The InChIKey is PFXCCKJZSGDIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-27(2,3)18-12-11-16(24(31)32)13-19(18)30-22(26(34)36-5)21(25(33)35-4)20(17(14-28)23(30)29)15-9-7-6-8-10-15/h6-13,20H,29H2,1-5H3,(H,31,32).
What are the key properties of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid?
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid has a molecular weight of 489.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid is sourced from PubChem (CID 168643530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).