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

C15H14F2N4O — CID 177027155

IUPAC(NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)/N=C(/C)CC#N
InChIInChI=1S/C15H14F2N4O/c1-9(4-5-18)20-15(22)21-13(2-3-14(21)19)10-6-11(16)8-12(17)7-10/h6-8,13,19H,2-4H2,1H3/b19-14+,20-9-
InChIKeyDPUTXERWWHRSFI-PJSHQQFLSA-N
MW304.30 g/mol
LogP3.57
Rot. Bonds2

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

(NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide (PubChem CID 177027155) has the molecular formula C15H14F2N4O and a molecular weight of 304.30 g/mol. Its IUPAC name is (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
PubChem CID177027155
Molecular FormulaC15H14F2N4O
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide
SMILES[H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)/N=C(/C)CC#N
InChIInChI=1S/C15H14F2N4O/c1-9(4-5-18)20-15(22)21-13(2-3-14(21)19)10-6-11(16)8-12(17)7-10/h6-8,13,19H,2-4H2,1H3/b19-14+,20-9-
InChIKeyDPUTXERWWHRSFI-PJSHQQFLSA-N
XLogP3.57
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The IUPAC name of (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide (CID 177027155) is (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide.
What is the SMILES notation for (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The canonical SMILES for (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide is [H]/N=C1\CCC(c2cc(F)cc(F)c2)N1C(=O)/N=C(/C)CC#N.
What is the InChIKey of (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
The InChIKey is DPUTXERWWHRSFI-PJSHQQFLSA-N. The full InChI is InChI=1S/C15H14F2N4O/c1-9(4-5-18)20-15(22)21-13(2-3-14(21)19)10-6-11(16)8-12(17)7-10/h6-8,13,19H,2-4H2,1H3/b19-14+,20-9-.
What are the key properties of (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide?
(NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide has a molecular weight of 304.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(1-cyanopropan-2-ylidene)-2-(3,5-difluorophenyl)-5-iminopyrrolidine-1-carboxamide is sourced from PubChem (CID 177027155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).