(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide

C14H15FN6O — CID 172979643

IUPAC(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C14H15FN6O/c15-11-7-9(19-20-12(8-16)13(17)18)3-4-10(11)14(22)21-5-1-2-6-21/h3-4,7,19H,1-2,5-6H2,(H3,17,18)/b20-12+
InChIKeyIQZLZZWLGDHUMW-UDWIEESQSA-N
MW302.31 g/mol
LogP1.29
Rot. Bonds4

About (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979643) has the molecular formula C14H15FN6O and a molecular weight of 302.31 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172979643
Molecular FormulaC14H15FN6O
Molecular Weight302.31 g/mol
Exact Mass302.13
IUPAC Name(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)N2CCCC2)c(F)c1
InChIInChI=1S/C14H15FN6O/c15-11-7-9(19-20-12(8-16)13(17)18)3-4-10(11)14(22)21-5-1-2-6-21/h3-4,7,19H,1-2,5-6H2,(H3,17,18)/b20-12+
InChIKeyIQZLZZWLGDHUMW-UDWIEESQSA-N
XLogP1.29
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
(1Z)-N-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-2-amino-2-iminoethanimidoyl cyanide
CID 172977909
(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978875
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610084
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 172977548
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide (CID 172979643) is (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)N2CCCC2)c(F)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is IQZLZZWLGDHUMW-UDWIEESQSA-N. The full InChI is InChI=1S/C14H15FN6O/c15-11-7-9(19-20-12(8-16)13(17)18)3-4-10(11)14(22)21-5-1-2-6-21/h3-4,7,19H,1-2,5-6H2,(H3,17,18)/b20-12+.
What are the key properties of (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 302.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).