2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol

C32H35FN8O — CID 135998188

IUPAC2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C32H35FN8O/c33-24-6-1-5-23(21-24)29-10-4-14-41(29)30(34)12-13-31-35-22-28(37-31)27-8-2-7-25(36-27)26-9-3-11-32(38-26)40-17-15-39(16-18-40)19-20-42/h1-3,5-9,11-13,21-22,29,34,42H,4,10,14-20H2,(H,35,37)/b13-12-,34-30-/t29-/m1/s1
InChIKeyDOVPJINXKCBGQI-ATABNEQOSA-N
MW566.69 g/mol
LogP4.61
Rot. Bonds8

About 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol

2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 135998188) has the molecular formula C32H35FN8O and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
PubChem CID135998188
Molecular FormulaC32H35FN8O
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C32H35FN8O/c33-24-6-1-5-23(21-24)29-10-4-14-41(29)30(34)12-13-31-35-22-28(37-31)27-8-2-7-25(36-27)26-9-3-11-32(38-26)40-17-15-39(16-18-40)19-20-42/h1-3,5-9,11-13,21-22,29,34,42H,4,10,14-20H2,(H,35,37)/b13-12-,34-30-/t29-/m1/s1
InChIKeyDOVPJINXKCBGQI-ATABNEQOSA-N
XLogP4.61
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol (CID 135998188) is 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol is [H]/N=C(/C=C\c1ncc(-c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is DOVPJINXKCBGQI-ATABNEQOSA-N. The full InChI is InChI=1S/C32H35FN8O/c33-24-6-1-5-23(21-24)29-10-4-14-41(29)30(34)12-13-31-35-22-28(37-31)27-8-2-7-25(36-27)26-9-3-11-32(38-26)40-17-15-39(16-18-40)19-20-42/h1-3,5-9,11-13,21-22,29,34,42H,4,10,14-20H2,(H,35,37)/b13-12-,34-30-/t29-/m1/s1.
What are the key properties of 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?
2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 566.69 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 135998188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).