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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Related Compounds

CID 58266559
CID 58266559
CID 11057468
CID 11057468
CID 13663032
CID 13663032
CID 118421047
CID 118421047
CID 164938164
CID 164938164
CID 7144623
CID 7144623
CID 13663031
CID 13663031
CID 15356436
CID 15356436
CID 44293815
CID 44293815
CID 46885312
CID 46885312
CID 46885313
CID 46885313
CID 9863630
CID 9863630

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).