tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate

C25H23ClN4O3 — CID 59765510

IUPACtert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
SMILESCc1c(-c2ccc(C#N)cc2)c(C(=O)OC(C)(C)C)c(C#N)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C25H23ClN4O3/c1-15-21(18-7-5-16(10-27)6-8-18)22(24(32)33-25(2,3)4)20(11-28)30(15)13-17-9-19(14-31)23(26)29-12-17/h5-9,12,31H,13-14H2,1-4H3
InChIKeyKBYGUMALOYDRPQ-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate

tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate (PubChem CID 59765510) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
PubChem CID59765510
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Nametert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
SMILESCc1c(-c2ccc(C#N)cc2)c(C(=O)OC(C)(C)C)c(C#N)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C25H23ClN4O3/c1-15-21(18-7-5-16(10-27)6-8-18)22(24(32)33-25(2,3)4)20(11-28)30(15)13-17-9-19(14-31)23(26)29-12-17/h5-9,12,31H,13-14H2,1-4H3
InChIKeyKBYGUMALOYDRPQ-UHFFFAOYSA-N
XLogP4.75
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate?
The IUPAC name of tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate (CID 59765510) is tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate is Cc1c(-c2ccc(C#N)cc2)c(C(=O)OC(C)(C)C)c(C#N)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate?
The InChIKey is KBYGUMALOYDRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-15-21(18-7-5-16(10-27)6-8-18)22(24(32)33-25(2,3)4)20(11-28)30(15)13-17-9-19(14-31)23(26)29-12-17/h5-9,12,31H,13-14H2,1-4H3.
What are the key properties of tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate?
tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate has a molecular weight of 462.94 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate is sourced from PubChem (CID 59765510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).