N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide

C15H16F2N4O — CID 177027061

IUPACN-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)NC(C)CC#N
InChIInChI=1S/C15H16F2N4O/c1-9(4-5-18)20-15(22)21-13(2-3-14(21)19)10-6-11(16)8-12(17)7-10/h6-9,13,19H,2-4H2,1H3,(H,20,22)/b19-14+
InChIKeyGFVMWKISFKODNG-XMHGGMMESA-N
MW306.32 g/mol
LogP3.09
Rot. Bonds3

About N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide

N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide (PubChem CID 177027061) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
PubChem CID177027061
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC NameN-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)NC(C)CC#N
InChIInChI=1S/C15H16F2N4O/c1-9(4-5-18)20-15(22)21-13(2-3-14(21)19)10-6-11(16)8-12(17)7-10/h6-9,13,19H,2-4H2,1H3,(H,20,22)/b19-14+
InChIKeyGFVMWKISFKODNG-XMHGGMMESA-N
XLogP3.09
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide (CID 177027061) is N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide is [H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)NC(C)CC#N.
What is the InChIKey of N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The InChIKey is GFVMWKISFKODNG-XMHGGMMESA-N. The full InChI is InChI=1S/C15H16F2N4O/c1-9(4-5-18)20-15(22)21-13(2-3-14(21)19)10-6-11(16)8-12(17)7-10/h6-9,13,19H,2-4H2,1H3,(H,20,22)/b19-14+.
What are the key properties of N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide has a molecular weight of 306.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide is sourced from PubChem (CID 177027061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).