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

C32H37FN8O — CID 118190617

IUPAC2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C32H37FN8O/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/h1-3,5-9,11-13,21-22,29,31,34-35,37,42H,4,10,14-20H2/b13-12-,34-30-/t29-,31?/m1/s1
InChIKeyHYKYYRYQGHNCIQ-PZGYSESKSA-N
MW568.70 g/mol
LogP3.58
Rot. Bonds8

About 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 118190617) has the molecular formula C32H37FN8O and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
PubChem CID118190617
Molecular FormulaC32H37FN8O
Molecular Weight568.70 g/mol
Exact Mass568.31
IUPAC Name2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C32H37FN8O/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/h1-3,5-9,11-13,21-22,29,31,34-35,37,42H,4,10,14-20H2/b13-12-,34-30-/t29-,31?/m1/s1
InChIKeyHYKYYRYQGHNCIQ-PZGYSESKSA-N
XLogP3.58
TPSA103.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]-2,3-dihydro-1H-imidazol-4-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol (CID 118190617) is 2-[4-[6-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-2,3-dihydro-1H-imidazol-4-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]-2,3-dihydro-1H-imidazol-4-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol is [H]/N=C(/C=C\C1NC=C(c2cccc(-c3cccc(N4CCN(CCO)CC4)n3)n2)N1)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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is HYKYYRYQGHNCIQ-PZGYSESKSA-N. The full InChI is InChI=1S/C32H37FN8O/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/h1-3,5-9,11-13,21-22,29,31,34-35,37,42H,4,10,14-20H2/b13-12-,34-30-/t29-,31?/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]-2,3-dihydro-1H-imidazol-4-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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 568.70 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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]-2,3-dihydro-1H-imidazol-4-yl]-2-pyridinyl]-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 118190617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).