4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid

C22H20FN5O2 — CID 143894735

IUPAC4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/C=C\c1ncc(-c2ccnc(C(=O)O)c2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C22H20FN5O2/c23-16-4-1-3-15(11-16)19-5-2-10-28(19)20(24)6-7-21-26-13-18(27-21)14-8-9-25-17(12-14)22(29)30/h1,3-4,6-9,11-13,19,24H,2,5,10H2,(H,26,27)(H,29,30)/b7-6-,24-20-
InChIKeyOORBPHSOEVWNLA-HUCHBNPGSA-N
MW405.43 g/mol
LogP4.14
Rot. Bonds5

About 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid

4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid (PubChem CID 143894735) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid
PubChem CID143894735
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid
SMILES[H]/N=C(/C=C\c1ncc(-c2ccnc(C(=O)O)c2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C22H20FN5O2/c23-16-4-1-3-15(11-16)19-5-2-10-28(19)20(24)6-7-21-26-13-18(27-21)14-8-9-25-17(12-14)22(29)30/h1,3-4,6-9,11-13,19,24H,2,5,10H2,(H,26,27)(H,29,30)/b7-6-,24-20-
InChIKeyOORBPHSOEVWNLA-HUCHBNPGSA-N
XLogP4.14
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid (CID 143894735) is 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid is [H]/N=C(/C=C\c1ncc(-c2ccnc(C(=O)O)c2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid?
The InChIKey is OORBPHSOEVWNLA-HUCHBNPGSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-16-4-1-3-15(11-16)19-5-2-10-28(19)20(24)6-7-21-26-13-18(27-21)14-8-9-25-17(12-14)22(29)30/h1,3-4,6-9,11-13,19,24H,2,5,10H2,(H,26,27)(H,29,30)/b7-6-,24-20-.
What are the key properties of 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid?
4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 143894735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).