N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide

C12H12F2N4O — CID 142372088

IUPACN-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1ccncc1)=N\C(=O)C1CC1(F)F
InChIInChI=1S/C12H12F2N4O/c13-12(14)7-9(12)11(19)18-10(15)3-6-17-8-1-4-16-5-2-8/h1-6,9H,7H2,(H,16,17)(H2,15,18,19)/b6-3-
InChIKeyJGVFIIIERHAFFN-UTCJRWHESA-N
MW266.25 g/mol
LogP1.55
Rot. Bonds4

About N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide

N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 142372088) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID142372088
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC NameN-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide
SMILESNC(/C=C\Nc1ccncc1)=N\C(=O)C1CC1(F)F
InChIInChI=1S/C12H12F2N4O/c13-12(14)7-9(12)11(19)18-10(15)3-6-17-8-1-4-16-5-2-8/h1-6,9H,7H2,(H,16,17)(H2,15,18,19)/b6-3-
InChIKeyJGVFIIIERHAFFN-UTCJRWHESA-N
XLogP1.55
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide (CID 142372088) is N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide is NC(/C=C\Nc1ccncc1)=N\C(=O)C1CC1(F)F.
What is the InChIKey of N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is JGVFIIIERHAFFN-UTCJRWHESA-N. The full InChI is InChI=1S/C12H12F2N4O/c13-12(14)7-9(12)11(19)18-10(15)3-6-17-8-1-4-16-5-2-8/h1-6,9H,7H2,(H,16,17)(H2,15,18,19)/b6-3-.
What are the key properties of N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide?
N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 266.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(pyridin-4-ylamino)prop-2-enylidene]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 142372088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).