1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide

C13H17F2N3O2 — CID 173125548

IUPAC1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide
SMILESN#CC1(NC(=O)CCC(F)(F)CC2(C(N)=O)CC2)CC1
InChIInChI=1S/C13H17F2N3O2/c14-13(15,7-11(3-4-11)10(17)20)2-1-9(19)18-12(8-16)5-6-12/h1-7H2,(H2,17,20)(H,18,19)
InChIKeyXIBBYXWSXZKXAG-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.23
Rot. Bonds7

About 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide

1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide (PubChem CID 173125548) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide
PubChem CID173125548
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide
SMILESN#CC1(NC(=O)CCC(F)(F)CC2(C(N)=O)CC2)CC1
InChIInChI=1S/C13H17F2N3O2/c14-13(15,7-11(3-4-11)10(17)20)2-1-9(19)18-12(8-16)5-6-12/h1-7H2,(H2,17,20)(H,18,19)
InChIKeyXIBBYXWSXZKXAG-UHFFFAOYSA-N
XLogP1.23
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide (CID 173125548) is 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide is N#CC1(NC(=O)CCC(F)(F)CC2(C(N)=O)CC2)CC1.
What is the InChIKey of 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide?
The InChIKey is XIBBYXWSXZKXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-13(15,7-11(3-4-11)10(17)20)2-1-9(19)18-12(8-16)5-6-12/h1-7H2,(H2,17,20)(H,18,19).
What are the key properties of 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide?
1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide has a molecular weight of 285.29 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1-cyanocyclopropyl)amino]-2,2-difluoro-5-oxopentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 173125548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).