4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

C36H42N8O6 — CID 159437931

IUPAC4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)Nc2ccccc2N2CCCCC2)c1.O=C(Nc1cc(CO)ccc1N1CCC(CCO)CC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C19H24N4O5.C17H18N4O/c24-8-5-13-3-6-22(7-4-13)18-2-1-14(12-25)9-16(18)21-19(26)17-10-15(11-20-17)23(27)28;18-11-13-10-15(19-12-13)17(22)20-14-6-2-3-7-16(14)21-8-4-1-5-9-21/h1-2,9-11,13,20,24-25H,3-8,12H2,(H,21,26);2-3,6-7,10,12,19H,1,4-5,8-9H2,(H,20,22)
InChIKeyLRUSPEMUFQXSRR-UHFFFAOYSA-N
MW682.78 g/mol
LogP5.40
Rot. Bonds10

About 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide

4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 159437931) has the molecular formula C36H42N8O6 and a molecular weight of 682.78 g/mol. Its IUPAC name is 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID159437931
Molecular FormulaC36H42N8O6
Molecular Weight682.78 g/mol
Exact Mass682.32
IUPAC Name4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)Nc2ccccc2N2CCCCC2)c1.O=C(Nc1cc(CO)ccc1N1CCC(CCO)CC1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C19H24N4O5.C17H18N4O/c24-8-5-13-3-6-22(7-4-13)18-2-1-14(12-25)9-16(18)21-19(26)17-10-15(11-20-17)23(27)28;18-11-13-10-15(19-12-13)17(22)20-14-6-2-3-7-16(14)21-8-4-1-5-9-21/h1-2,9-11,13,20,24-25H,3-8,12H2,(H,21,26);2-3,6-7,10,12,19H,1,4-5,8-9H2,(H,20,22)
InChIKeyLRUSPEMUFQXSRR-UHFFFAOYSA-N
XLogP5.40
TPSA203.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 55.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 11484959
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
1-(2-cyano-4-nitrophenyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18095867
4-nitro-N-[2-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 139916865
(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
CID 67033509
5-cyano-N-(2-piperidin-1-ylphenyl)furan-2-carboxamide
CID 11231718
2-(4-nitrophenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 888916
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
3-cyano-N-[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2H-pyran-6-carboxamide
CID 143567083
5-nitro-N-(2-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 46486849

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide (CID 159437931) is 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)Nc2ccccc2N2CCCCC2)c1.O=C(Nc1cc(CO)ccc1N1CCC(CCO)CC1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is LRUSPEMUFQXSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5.C17H18N4O/c24-8-5-13-3-6-22(7-4-13)18-2-1-14(12-25)9-16(18)21-19(26)17-10-15(11-20-17)23(27)28;18-11-13-10-15(19-12-13)17(22)20-14-6-2-3-7-16(14)21-8-4-1-5-9-21/h1-2,9-11,13,20,24-25H,3-8,12H2,(H,21,26);2-3,6-7,10,12,19H,1,4-5,8-9H2,(H,20,22).
What are the key properties of 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide?
4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 682.78 g/mol, XLogP of 5.40, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 159437931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).