2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide

C19H22FN5O2 — CID 166416454

IUPAC2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESC#CCCC1(CCNC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)N=N1
InChIInChI=1S/C19H22FN5O2/c1-2-3-10-19(23-24-19)11-12-21-17(26)16-5-4-13-25(16)18(27)22-15-8-6-14(20)7-9-15/h1,6-9,16H,3-5,10-13H2,(H,21,26)(H,22,27)
InChIKeyRIMYYRNGPIPASP-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.90
Rot. Bonds7

About 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide

2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 166416454) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID166416454
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESC#CCCC1(CCNC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)N=N1
InChIInChI=1S/C19H22FN5O2/c1-2-3-10-19(23-24-19)11-12-21-17(26)16-5-4-13-25(16)18(27)22-15-8-6-14(20)7-9-15/h1,6-9,16H,3-5,10-13H2,(H,21,26)(H,22,27)
InChIKeyRIMYYRNGPIPASP-UHFFFAOYSA-N
XLogP2.90
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-N-(4-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468552
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
CID 167923212
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
(2R)-1-N-(4-fluorophenyl)-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468558
(2R)-2-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445811
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
CID 166416704
1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50829892
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide
CID 167787833
2-N-(2,3-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219650
(2R)-N-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxamide
CID 90883663
(2R)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602011

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide (CID 166416454) is 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide is C#CCCC1(CCNC(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)N=N1.
What is the InChIKey of 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is RIMYYRNGPIPASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-2-3-10-19(23-24-19)11-12-21-17(26)16-5-4-13-25(16)18(27)22-15-8-6-14(20)7-9-15/h1,6-9,16H,3-5,10-13H2,(H,21,26)(H,22,27).
What are the key properties of 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide?
2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 166416454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).