3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile

C24H22FN5O — CID 130345254

IUPAC3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4ccccc4)ccc32)C1
InChIInChI=1S/C24H22FN5O/c25-24(10-13-28(16-24)17-26)23(31)29-12-9-20-14-19(6-7-21(20)29)22-8-11-27-30(22)15-18-4-2-1-3-5-18/h1-8,11,14H,9-10,12-13,15-16H2
InChIKeyXJYTYONFGOMBNF-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.38
Rot. Bonds4

About 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile

3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile (PubChem CID 130345254) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile
PubChem CID130345254
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile
SMILESN#CN1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4ccccc4)ccc32)C1
InChIInChI=1S/C24H22FN5O/c25-24(10-13-28(16-24)17-26)23(31)29-12-9-20-14-19(6-7-21(20)29)22-8-11-27-30(22)15-18-4-2-1-3-5-18/h1-8,11,14H,9-10,12-13,15-16H2
InChIKeyXJYTYONFGOMBNF-UHFFFAOYSA-N
XLogP3.38
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-({4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}methyl)-2-pyrrolidinone
CID 24825905
1-(2,3-Dihydroindol-1-yl)-3-pyrazol-1-ylbutan-1-one
CID 24793689
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125499
1-(2,3-Dihydroindol-1-yl)-2-(4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5307321
1-(2,3-Dihydroindol-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 9551373
1-[3-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]-2-pyrrolidinone
CID 16191024
2-benzyl-5-[1-(2-fluorophenyl)indazol-4-yl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 127047252
1-(2-Methyl-2,3-dihydroindol-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 24790940
1-[3-(3-methyl-1H-pyrazol-1-yl)butanoyl]indoline
CID 24791001
1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]indoline
CID 24792825
2-methyl-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]indoline
CID 24793569
1-[2-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-benzyl]-1,3-dihydro-indol-2-one
CID 71533547

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
The IUPAC name of 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile (CID 130345254) is 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile is N#CN1CCC(F)(C(=O)N2CCc3cc(-c4ccnn4Cc4ccccc4)ccc32)C1.
What is the InChIKey of 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
The InChIKey is XJYTYONFGOMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-24(10-13-28(16-24)17-26)23(31)29-12-9-20-14-19(6-7-21(20)29)22-8-11-27-30(22)15-18-4-2-1-3-5-18/h1-8,11,14H,9-10,12-13,15-16H2.
What are the key properties of 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile?
3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile has a molecular weight of 415.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-benzylpyrazol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-fluoropyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).