(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone

C18H16Cl2FN5O — CID 139397004

IUPAC(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2cccc(Cl)c2Cl)[C@@H](C)CN1/C(=N/[H])c1cc(F)ccn1
InChIInChI=1S/C18H16Cl2FN5O/c1-10-8-26(17(23)14-7-11(21)5-6-24-14)15(22)9-25(10)18(27)12-3-2-4-13(19)16(12)20/h2-7,10,22-23H,8-9H2,1H3/b22-15+,23-17+/t10-/m0/s1
InChIKeyPGDHZHNEXSLKKV-QBXSJKHJSA-N
MW408.26 g/mol
LogP3.68
Rot. Bonds2

About (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone

(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone (PubChem CID 139397004) has the molecular formula C18H16Cl2FN5O and a molecular weight of 408.26 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
PubChem CID139397004
Molecular FormulaC18H16Cl2FN5O
Molecular Weight408.26 g/mol
Exact Mass407.07
IUPAC Name(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2cccc(Cl)c2Cl)[C@@H](C)CN1/C(=N/[H])c1cc(F)ccn1
InChIInChI=1S/C18H16Cl2FN5O/c1-10-8-26(17(23)14-7-11(21)5-6-24-14)15(22)9-25(10)18(27)12-3-2-4-13(19)16(12)20/h2-7,10,22-23H,8-9H2,1H3/b22-15+,23-17+/t10-/m0/s1
InChIKeyPGDHZHNEXSLKKV-QBXSJKHJSA-N
XLogP3.68
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone (CID 139397004) is (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)c2cccc(Cl)c2Cl)[C@@H](C)CN1/C(=N/[H])c1cc(F)ccn1.
What is the InChIKey of (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
The InChIKey is PGDHZHNEXSLKKV-QBXSJKHJSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O/c1-10-8-26(17(23)14-7-11(21)5-6-24-14)15(22)9-25(10)18(27)12-3-2-4-13(19)16(12)20/h2-7,10,22-23H,8-9H2,1H3/b22-15+,23-17+/t10-/m0/s1.
What are the key properties of (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone has a molecular weight of 408.26 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 139397004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).