3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one

C13H16F5N3O — CID 164559454

IUPAC3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(C(F)(F)F)cn(CCCN2CCC(F)(F)C2)c1=O
InChIInChI=1S/C13H16F5N3O/c14-12(15)2-5-20(8-12)3-1-4-21-7-9(13(16,17)18)6-10(19)11(21)22/h6-7H,1-5,8,19H2
InChIKeyAEPNFGYQTPGUKU-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.18
Rot. Bonds4

About 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one

3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559454) has the molecular formula C13H16F5N3O and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID164559454
Molecular FormulaC13H16F5N3O
Molecular Weight325.28 g/mol
Exact Mass325.12
IUPAC Name3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one
SMILESNc1cc(C(F)(F)F)cn(CCCN2CCC(F)(F)C2)c1=O
InChIInChI=1S/C13H16F5N3O/c14-12(15)2-5-20(8-12)3-1-4-21-7-9(13(16,17)18)6-10(19)11(21)22/h6-7H,1-5,8,19H2
InChIKeyAEPNFGYQTPGUKU-UHFFFAOYSA-N
XLogP2.18
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one (CID 164559454) is 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one is Nc1cc(C(F)(F)F)cn(CCCN2CCC(F)(F)C2)c1=O.
What is the InChIKey of 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is AEPNFGYQTPGUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N3O/c14-12(15)2-5-20(8-12)3-1-4-21-7-9(13(16,17)18)6-10(19)11(21)22/h6-7H,1-5,8,19H2.
What are the key properties of 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one?
3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 325.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).