ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone

C24H28FN5O — CID 145005392

IUPACethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone
SMILESCC.[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C22H22FN5O.C2H6/c23-20-4-2-1-3-19(20)22(29)28-8-7-15(14-28)11-25-21-6-5-16(9-17(21)10-24)18-12-26-27-13-18;1-2/h1-6,9-10,12-13,15,24-25H,7-8,11,14H2,(H,26,27);1-2H3/b24-10+;
InChIKeyOHFZKJXFLFYLOI-CTVFHSNGSA-N
MW421.52 g/mol
LogP4.81
Rot. Bonds6

About ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone

ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 145005392) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone
PubChem CID145005392
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Nameethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone
SMILESCC.[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)c2ccccc2F)C1
InChIInChI=1S/C22H22FN5O.C2H6/c23-20-4-2-1-3-19(20)22(29)28-8-7-15(14-28)11-25-21-6-5-16(9-17(21)10-24)18-12-26-27-13-18;1-2/h1-6,9-10,12-13,15,24-25H,7-8,11,14H2,(H,26,27);1-2H3/b24-10+;
InChIKeyOHFZKJXFLFYLOI-CTVFHSNGSA-N
XLogP4.81
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005525
2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005534
[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005401
(2-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]methanone
CID 118674449
3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005537
[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005498
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
[4-(4-chlorophenyl)-2-fluorophenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613242
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657
phenyl-[3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118674511
phenyl-[3-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118354970
[3-(2-fluorophenyl)pyrrolidin-1-yl]-[2-(1H-pyrazol-4-yl)quinolin-4-yl]methanone
CID 45207147

Frequently Asked Questions

What is the IUPAC name of ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone (CID 145005392) is ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone is CC.[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)c2ccccc2F)C1.
What is the InChIKey of ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is OHFZKJXFLFYLOI-CTVFHSNGSA-N. The full InChI is InChI=1S/C22H22FN5O.C2H6/c23-20-4-2-1-3-19(20)22(29)28-8-7-15(14-28)11-25-21-6-5-16(9-17(21)10-24)18-12-26-27-13-18;1-2/h1-6,9-10,12-13,15,24-25H,7-8,11,14H2,(H,26,27);1-2H3/b24-10+;.
What are the key properties of ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone?
ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 421.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 145005392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).