3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide

C14H20F2N4O — CID 167844579

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(CC(F)F)C2)N=N1
InChIInChI=1S/C14H20F2N4O/c1-2-3-6-14(18-19-14)7-4-13(21)17-11-5-8-20(9-11)10-12(15)16/h1,11-12H,3-10H2,(H,17,21)
InChIKeyQCECBIOFHQWXNI-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.80
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide (PubChem CID 167844579) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide
PubChem CID167844579
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(CC(F)F)C2)N=N1
InChIInChI=1S/C14H20F2N4O/c1-2-3-6-14(18-19-14)7-4-13(21)17-11-5-8-20(9-11)10-12(15)16/h1,11-12H,3-10H2,(H,17,21)
InChIKeyQCECBIOFHQWXNI-UHFFFAOYSA-N
XLogP1.80
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide (CID 167844579) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide is C#CCCC1(CCC(=O)NC2CCN(CC(F)F)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide?
The InChIKey is QCECBIOFHQWXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-2-3-6-14(18-19-14)7-4-13(21)17-11-5-8-20(9-11)10-12(15)16/h1,11-12H,3-10H2,(H,17,21).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide has a molecular weight of 298.34 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 167844579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).