N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide

C19H18ClN5O4 — CID 122607911

IUPACN-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1[nH]c(CNC(=O)c2ncc[nH]2)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=1S/C19H18ClN5O4/c20-17-14(5-21)25-15(6-24-19(29)18-22-3-4-23-18)16(17)11-2-1-10(7-26)12(8-27)13(11)9-28/h1-4,25-28H,6-9H2,(H,22,23)(H,24,29)
InChIKeyKGSWYVHMSYUZFG-UHFFFAOYSA-N
MW415.84 g/mol
LogP1.34
Rot. Bonds7

About N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide

N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 122607911) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide
PubChem CID122607911
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC NameN-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1[nH]c(CNC(=O)c2ncc[nH]2)c(-c2ccc(CO)c(CO)c2CO)c1Cl
InChIInChI=1S/C19H18ClN5O4/c20-17-14(5-21)25-15(6-24-19(29)18-22-3-4-23-18)16(17)11-2-1-10(7-26)12(8-27)13(11)9-28/h1-4,25-28H,6-9H2,(H,22,23)(H,24,29)
InChIKeyKGSWYVHMSYUZFG-UHFFFAOYSA-N
XLogP1.34
TPSA158.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide (CID 122607911) is N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide is N#Cc1[nH]c(CNC(=O)c2ncc[nH]2)c(-c2ccc(CO)c(CO)c2CO)c1Cl.
What is the InChIKey of N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is KGSWYVHMSYUZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c20-17-14(5-21)25-15(6-24-19(29)18-22-3-4-23-18)16(17)11-2-1-10(7-26)12(8-27)13(11)9-28/h1-4,25-28H,6-9H2,(H,22,23)(H,24,29).
What are the key properties of N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide?
N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 415.84 g/mol, XLogP of 1.34, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 122607911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).