2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide

C14H14FN3O2 — CID 106197553

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NC1CNC(=O)C1
InChIInChI=1S/C14H14FN3O2/c15-10-4-3-9(2-1-5-16)12(6-10)14(20)18-11-7-13(19)17-8-11/h3-4,6,11H,5,7-8,16H2,(H,17,19)(H,18,20)
InChIKeyDNBBCUSFNSELQL-UHFFFAOYSA-N
MW275.28 g/mol
LogP-0.25
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide (PubChem CID 106197553) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
PubChem CID106197553
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)NC1CNC(=O)C1
InChIInChI=1S/C14H14FN3O2/c15-10-4-3-9(2-1-5-16)12(6-10)14(20)18-11-7-13(19)17-8-11/h3-4,6,11H,5,7-8,16H2,(H,17,19)(H,18,20)
InChIKeyDNBBCUSFNSELQL-UHFFFAOYSA-N
XLogP-0.25
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-hydroxybut-1-ynyl)-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197488
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197518
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197500
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(thiolan-3-yl)benzamide
CID 103064470
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197528
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(6-oxopiperidin-3-yl)benzamide
CID 63662158
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopentyl)-5-fluorobenzamide
CID 79871456
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-4-fluorobenzamide
CID 60822472
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197583

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide (CID 106197553) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide is NCC#Cc1ccc(F)cc1C(=O)NC1CNC(=O)C1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide?
The InChIKey is DNBBCUSFNSELQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-10-4-3-9(2-1-5-16)12(6-10)14(20)18-11-7-13(19)17-8-11/h3-4,6,11H,5,7-8,16H2,(H,17,19)(H,18,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide has a molecular weight of 275.28 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide is sourced from PubChem (CID 106197553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).