3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one

C25H28FN5O — CID 145005451

IUPAC3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CC(C)N(C(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C25H28FN5O/c1-17-9-19(16-31(17)25(32)8-5-18-3-2-4-23(26)10-18)13-28-24-7-6-20(11-21(24)12-27)22-14-29-30-15-22/h2-4,6-7,10-12,14-15,17,19,27-28H,5,8-9,13,16H2,1H3,(H,29,30)/b27-12+
InChIKeyBDEUAUSWUZEGIP-KKMKTNMSSA-N
MW433.53 g/mol
LogP4.50
Rot. Bonds8

About 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 145005451) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
PubChem CID145005451
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CC(C)N(C(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C25H28FN5O/c1-17-9-19(16-31(17)25(32)8-5-18-3-2-4-23(26)10-18)13-28-24-7-6-20(11-21(24)12-27)22-14-29-30-15-22/h2-4,6-7,10-12,14-15,17,19,27-28H,5,8-9,13,16H2,1H3,(H,29,30)/b27-12+
InChIKeyBDEUAUSWUZEGIP-KKMKTNMSSA-N
XLogP4.50
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.50
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-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
CID 145005407
[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
[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005498
1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 145005470
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
3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005537
2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005534
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one (CID 145005451) is 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one is [H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CC(C)N(C(=O)CCc2cccc(F)c2)C1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is BDEUAUSWUZEGIP-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-17-9-19(16-31(17)25(32)8-5-18-3-2-4-23(26)10-18)13-28-24-7-6-20(11-21(24)12-27)22-14-29-30-15-22/h2-4,6-7,10-12,14-15,17,19,27-28H,5,8-9,13,16H2,1H3,(H,29,30)/b27-12+.
What are the key properties of 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 145005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).