2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile

C32H39FN8 — CID 135998212

IUPAC2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
SMILES[H]/N=C(/C=C\c1ncc(-c2ccc(N3CCN(CCCN(C)C)CC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C32H39FN8/c1-38(2)13-5-14-39-16-18-40(19-17-39)29-10-9-24(20-26(29)22-34)28-23-36-32(37-28)12-11-31(35)41-15-4-8-30(41)25-6-3-7-27(33)21-25/h3,6-7,9-12,20-21,23,30,35H,4-5,8,13-19H2,1-2H3,(H,36,37)/b12-11-,35-31-
InChIKeyBDKCDBLFNMUTFG-QMBBCHDPSA-N
MW554.72 g/mol
LogP4.99
Rot. Bonds9

About 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile

2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile (PubChem CID 135998212) has the molecular formula C32H39FN8 and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
PubChem CID135998212
Molecular FormulaC32H39FN8
Molecular Weight554.72 g/mol
Exact Mass554.33
IUPAC Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
SMILES[H]/N=C(/C=C\c1ncc(-c2ccc(N3CCN(CCCN(C)C)CC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C32H39FN8/c1-38(2)13-5-14-39-16-18-40(19-17-39)29-10-9-24(20-26(29)22-34)28-23-36-32(37-28)12-11-31(35)41-15-4-8-30(41)25-6-3-7-27(33)21-25/h3,6-7,9-12,20-21,23,30,35H,4-5,8,13-19H2,1-2H3,(H,36,37)/b12-11-,35-31-
InChIKeyBDKCDBLFNMUTFG-QMBBCHDPSA-N
XLogP4.99
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile (CID 135998212) is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile is [H]/N=C(/C=C\c1ncc(-c2ccc(N3CCN(CCCN(C)C)CC3)c(C#N)c2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
The InChIKey is BDKCDBLFNMUTFG-QMBBCHDPSA-N. The full InChI is InChI=1S/C32H39FN8/c1-38(2)13-5-14-39-16-18-40(19-17-39)29-10-9-24(20-26(29)22-34)28-23-36-32(37-28)12-11-31(35)41-15-4-8-30(41)25-6-3-7-27(33)21-25/h3,6-7,9-12,20-21,23,30,35H,4-5,8,13-19H2,1-2H3,(H,36,37)/b12-11-,35-31-.
What are the key properties of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile?
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile has a molecular weight of 554.72 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 135998212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).