2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C21H21FN4O2 — CID 90440541

IUPAC2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCN3CCC[C@H]3c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C21H21FN4O2/c22-17-5-3-15(4-6-17)20-2-1-9-26(20)11-10-25-13-19(24-14-25)18-12-16(21(27)28)7-8-23-18/h3-8,12-14,20H,1-2,9-11H2,(H,27,28)/t20-/m0/s1
InChIKeyWGONJUIVCPAGAG-FQEVSTJZSA-N
MW380.42 g/mol
LogP3.62
Rot. Bonds6

About 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90440541) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90440541
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCN3CCC[C@H]3c3ccc(F)cc3)cn2)c1
InChIInChI=1S/C21H21FN4O2/c22-17-5-3-15(4-6-17)20-2-1-9-26(20)11-10-25-13-19(24-14-25)18-12-16(21(27)28)7-8-23-18/h3-8,12-14,20H,1-2,9-11H2,(H,27,28)/t20-/m0/s1
InChIKeyWGONJUIVCPAGAG-FQEVSTJZSA-N
XLogP3.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90440541) is 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCN3CCC[C@H]3c3ccc(F)cc3)cn2)c1.
What is the InChIKey of 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is WGONJUIVCPAGAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-5-3-15(4-6-17)20-2-1-9-26(20)11-10-25-13-19(24-14-25)18-12-16(21(27)28)7-8-23-18/h3-8,12-14,20H,1-2,9-11H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90440541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).