3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea

C19H22F2N6O — CID 136628554

IUPAC3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea
SMILES[H]/N=C(/C=C\c1ncc(NC(=O)N(C)C)[nH]1)N1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N6O/c1-26(2)19(28)25-18-11-23-17(24-18)8-7-16(22)27-9-3-4-15(27)13-10-12(20)5-6-14(13)21/h5-8,10-11,15,22H,3-4,9H2,1-2H3,(H,23,24)(H,25,28)/b8-7-,22-16-/t15-/m1/s1
InChIKeyYRMVNLZULFZJAX-BTVNDHGHSA-N
MW388.42 g/mol
LogP3.61
Rot. Bonds4

About 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea

3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea (PubChem CID 136628554) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea
PubChem CID136628554
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea
SMILES[H]/N=C(/C=C\c1ncc(NC(=O)N(C)C)[nH]1)N1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N6O/c1-26(2)19(28)25-18-11-23-17(24-18)8-7-16(22)27-9-3-4-15(27)13-10-12(20)5-6-14(13)21/h5-8,10-11,15,22H,3-4,9H2,1-2H3,(H,23,24)(H,25,28)/b8-7-,22-16-/t15-/m1/s1
InChIKeyYRMVNLZULFZJAX-BTVNDHGHSA-N
XLogP3.61
TPSA88.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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-[2-[3-[2-(2-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]benzonitrile
CID 137037612
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
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
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
[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl)methanone
CID 166282587
(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
(5-tert-butyl-1,3-oxazol-2-yl)-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]methanone
CID 166274673
3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethyl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612387
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
(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
N-[1-(cyclopropylmethyl)triazol-4-yl]-2-(2,5-difluorophenyl)pyrrolidine-1-carboxamide
CID 166292760

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea (CID 136628554) is 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea is [H]/N=C(/C=C\c1ncc(NC(=O)N(C)C)[nH]1)N1CCC[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea?
The InChIKey is YRMVNLZULFZJAX-BTVNDHGHSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-26(2)19(28)25-18-11-23-17(24-18)8-7-16(22)27-9-3-4-15(27)13-10-12(20)5-6-14(13)21/h5-8,10-11,15,22H,3-4,9H2,1-2H3,(H,23,24)(H,25,28)/b8-7-,22-16-/t15-/m1/s1.
What are the key properties of 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea?
3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea has a molecular weight of 388.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-5-yl]-1,1-dimethylurea is sourced from PubChem (CID 136628554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).