1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide

C27H26FN5O3 — CID 22391694

IUPAC1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide
SMILESN#Cc1cccn1-c1ccc(COc2ccccc2CCCC(O)Cn2cnc(C(N)=O)c2)cc1F
InChIInChI=1S/C27H26FN5O3/c28-23-13-19(10-11-25(23)33-12-4-7-21(33)14-29)17-36-26-9-2-1-5-20(26)6-3-8-22(34)15-32-16-24(27(30)35)31-18-32/h1-2,4-5,7,9-13,16,18,22,34H,3,6,8,15,17H2,(H2,30,35)
InChIKeyTXBZNEUZIFNLOD-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.75
Rot. Bonds11

About 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide

1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide (PubChem CID 22391694) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide
PubChem CID22391694
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide
SMILESN#Cc1cccn1-c1ccc(COc2ccccc2CCCC(O)Cn2cnc(C(N)=O)c2)cc1F
InChIInChI=1S/C27H26FN5O3/c28-23-13-19(10-11-25(23)33-12-4-7-21(33)14-29)17-36-26-9-2-1-5-20(26)6-3-8-22(34)15-32-16-24(27(30)35)31-18-32/h1-2,4-5,7,9-13,16,18,22,34H,3,6,8,15,17H2,(H2,30,35)
InChIKeyTXBZNEUZIFNLOD-UHFFFAOYSA-N
XLogP3.75
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
The IUPAC name of 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide (CID 22391694) is 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide is N#Cc1cccn1-c1ccc(COc2ccccc2CCCC(O)Cn2cnc(C(N)=O)c2)cc1F.
What is the InChIKey of 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
The InChIKey is TXBZNEUZIFNLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c28-23-13-19(10-11-25(23)33-12-4-7-21(33)14-29)17-36-26-9-2-1-5-20(26)6-3-8-22(34)15-32-16-24(27(30)35)31-18-32/h1-2,4-5,7,9-13,16,18,22,34H,3,6,8,15,17H2,(H2,30,35).
What are the key properties of 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide?
1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[4-(2-cyanopyrrol-1-yl)-3-fluorophenyl]methoxy]phenyl]-2-hydroxypentyl]imidazole-4-carboxamide is sourced from PubChem (CID 22391694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).