(Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

C29H38FN7O2 — CID 146411066

IUPAC(Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(N3CCN(CC(OC)OC)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C29H38FN7O2/c1-38-29(39-2)20-35-14-16-36(17-15-35)28-10-4-8-23(34-28)24-19-32-27(33-24)12-11-26(31)37-13-5-9-25(37)21-6-3-7-22(30)18-21/h3-4,6-8,10-12,18-19,25,27,29,31-33H,5,9,13-17,20H2,1-2H3/b12-11-,31-26-/t25-,27?/m1/s1
InChIKeyOTVCTGOGUHUZFR-CPDNCZPBSA-N
MW535.67 g/mol
LogP3.15
Rot. Bonds9

About (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

(Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (PubChem CID 146411066) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
PubChem CID146411066
Molecular FormulaC29H38FN7O2
Molecular Weight535.67 g/mol
Exact Mass535.31
IUPAC Name(Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\C1NC=C(c2cccc(N3CCN(CC(OC)OC)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C29H38FN7O2/c1-38-29(39-2)20-35-14-16-36(17-15-35)28-10-4-8-23(34-28)24-19-32-27(33-24)12-11-26(31)37-13-5-9-25(37)21-6-3-7-22(30)18-21/h3-4,6-8,10-12,18-19,25,27,29,31-33H,5,9,13-17,20H2,1-2H3/b12-11-,31-26-/t25-,27?/m1/s1
InChIKeyOTVCTGOGUHUZFR-CPDNCZPBSA-N
XLogP3.15
TPSA88.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
The IUPAC name of (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (CID 146411066) is (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.
What is the SMILES notation for (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
The canonical SMILES for (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is [H]/N=C(/C=C\C1NC=C(c2cccc(N3CCN(CC(OC)OC)CC3)n2)N1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
The InChIKey is OTVCTGOGUHUZFR-CPDNCZPBSA-N. The full InChI is InChI=1S/C29H38FN7O2/c1-38-29(39-2)20-35-14-16-36(17-15-35)28-10-4-8-23(34-28)24-19-32-27(33-24)12-11-26(31)37-13-5-9-25(37)21-6-3-7-22(30)18-21/h3-4,6-8,10-12,18-19,25,27,29,31-33H,5,9,13-17,20H2,1-2H3/b12-11-,31-26-/t25-,27?/m1/s1.
What are the key properties of (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
(Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine has a molecular weight of 535.67 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 146411066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).