(2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol

C24H29FN6O2 — CID 143894865

IUPAC(2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol
SMILES[H]/N=C(/C=C\c1ncc(C2=NC(NC[C@H](O)CO)=CCC2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H29FN6O2/c25-17-5-1-4-16(12-17)21-7-3-11-31(21)22(26)9-10-24-28-14-20(30-24)19-6-2-8-23(29-19)27-13-18(33)15-32/h1,4-5,8-10,12,14,18,21,26-27,32-33H,2-3,6-7,11,13,15H2,(H,28,30)/b10-9-,26-22-/t18-,21?/m0/s1
InChIKeyWLVPKOVCTYVGIP-AQCFEWGNSA-N
MW452.53 g/mol
LogP2.74
Rot. Bonds8

About (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol

(2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol (PubChem CID 143894865) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol
PubChem CID143894865
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name(2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol
SMILES[H]/N=C(/C=C\c1ncc(C2=NC(NC[C@H](O)CO)=CCC2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H29FN6O2/c25-17-5-1-4-16(12-17)21-7-3-11-31(21)22(26)9-10-24-28-14-20(30-24)19-6-2-8-23(29-19)27-13-18(33)15-32/h1,4-5,8-10,12,14,18,21,26-27,32-33H,2-3,6-7,11,13,15H2,(H,28,30)/b10-9-,26-22-/t18-,21?/m0/s1
InChIKeyWLVPKOVCTYVGIP-AQCFEWGNSA-N
XLogP2.74
TPSA120.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.74
H-Bond Donors ≤ 55
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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Related Compounds

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-(6-morpholin-4-yl-2-pyridinyl)-1H-imidazol-2-yl]prop-2-en-1-imine
CID 137130101
N-ethyl-1-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-amine;methanethiol
CID 143894746
(Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
CID 143894931
3-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]propanenitrile
CID 137048311
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 135998217
tert-butyl N-[2-[[1-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]azetidin-3-yl]amino]ethyl]carbamate
CID 146410339
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
CID 135998230
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
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[2-[(Z)-3-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 146410964
5-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 135998225
6-[2-[(Z)-3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]pyridin-2-amine
CID 136601080
3-[6-[[2-[4-[6-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146411054

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol (CID 143894865) is (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol is [H]/N=C(/C=C\c1ncc(C2=NC(NC[C@H](O)CO)=CCC2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol?
The InChIKey is WLVPKOVCTYVGIP-AQCFEWGNSA-N. The full InChI is InChI=1S/C24H29FN6O2/c25-17-5-1-4-16(12-17)21-7-3-11-31(21)22(26)9-10-24-28-14-20(30-24)19-6-2-8-23(29-19)27-13-18(33)15-32/h1,4-5,8-10,12,14,18,21,26-27,32-33H,2-3,6-7,11,13,15H2,(H,28,30)/b10-9-,26-22-/t18-,21?/m0/s1.
What are the key properties of (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol?
(2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol has a molecular weight of 452.53 g/mol, XLogP of 2.74, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[2-[(Z)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-3,4-dihydropyridin-6-yl]amino]propane-1,2-diol is sourced from PubChem (CID 143894865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).