2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C22H23ClN4O2 — CID 90440521

IUPAC2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)CC3CC3)cn2)c1
InChIInChI=1S/C22H23ClN4O2/c23-19-5-3-17(4-6-19)13-26(12-16-1-2-16)9-10-27-14-21(25-15-27)20-11-18(22(28)29)7-8-24-20/h3-8,11,14-16H,1-2,9-10,12-13H2,(H,28,29)
InChIKeyBKYXJYPLVOQTQT-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.21
Rot. Bonds9

About 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90440521) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90440521
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)CC3CC3)cn2)c1
InChIInChI=1S/C22H23ClN4O2/c23-19-5-3-17(4-6-19)13-26(12-16-1-2-16)9-10-27-14-21(25-15-27)20-11-18(22(28)29)7-8-24-20/h3-8,11,14-16H,1-2,9-10,12-13H2,(H,28,29)
InChIKeyBKYXJYPLVOQTQT-UHFFFAOYSA-N
XLogP4.21
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90440521) is 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)cc3)CC3CC3)cn2)c1.
What is the InChIKey of 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BKYXJYPLVOQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-19-5-3-17(4-6-19)13-26(12-16-1-2-16)9-10-27-14-21(25-15-27)20-11-18(22(28)29)7-8-24-20/h3-8,11,14-16H,1-2,9-10,12-13H2,(H,28,29).
What are the key properties of 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 410.91 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90440521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).