[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium

C23H25FN5O+ — CID 145005498

IUPAC[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
SMILESCC1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H24FN5O/c1-15-7-16(14-29(15)23(30)18-3-2-4-21(24)9-18)11-26-22-6-5-17(8-19(22)10-25)20-12-27-28-13-20/h2-6,8-10,12-13,15-16,25-26H,7,11,14H2,1H3,(H,27,28)/p+1
InChIKeyJYCYQGXSTNCTKV-UHFFFAOYSA-O
MW406.49 g/mol
LogP2.36
Rot. Bonds6

About [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium

[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium (PubChem CID 145005498) has the molecular formula C23H25FN5O+ and a molecular weight of 406.49 g/mol. Its IUPAC name is [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
PubChem CID145005498
Molecular FormulaC23H25FN5O+
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
SMILESCC1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H24FN5O/c1-15-7-16(14-29(15)23(30)18-3-2-4-21(24)9-18)11-26-22-6-5-17(8-19(22)10-25)20-12-27-28-13-20/h2-6,8-10,12-13,15-16,25-26H,7,11,14H2,1H3,(H,27,28)/p+1
InChIKeyJYCYQGXSTNCTKV-UHFFFAOYSA-O
XLogP2.36
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005401
[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005484
3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
CID 145005451
[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005467
[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 118682966
3-(3-fluorophenyl)-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 130295579
ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone
CID 145005392
[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005525
(2-fluorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682204
(4-fluorophenyl)-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681779
(4-fluorophenyl)-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682755
(4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682264

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The IUPAC name of [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium (CID 145005498) is [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium.
What is the SMILES notation for [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The canonical SMILES for [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium is CC1CC(CNc2ccc(-c3cn[nH]c3)cc2C=[NH2+])CN1C(=O)c1cccc(F)c1.
What is the InChIKey of [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
The InChIKey is JYCYQGXSTNCTKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24FN5O/c1-15-7-16(14-29(15)23(30)18-3-2-4-21(24)9-18)11-26-22-6-5-17(8-19(22)10-25)20-12-27-28-13-20/h2-6,8-10,12-13,15-16,25-26H,7,11,14H2,1H3,(H,27,28)/p+1.
What are the key properties of [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium?
[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium has a molecular weight of 406.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium is sourced from PubChem (CID 145005498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).