[(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide

C22H20F2N7O2- — CID 168934762

IUPAC[(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide
SMILESCN/C(=C1/CCN(C(=O)c2ncn(-c3ccc(=O)[nH]c3)n2)[C@@H](C)C1=[N-])c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N7O2/c1-12-19(25)17(20(26-2)13-7-14(23)9-15(24)8-13)5-6-30(12)22(33)21-28-11-31(29-21)16-3-4-18(32)27-10-16/h3-4,7-12,26H,5-6H2,1-2H3,(H,27,32)/q-1/b20-17-/t12-/m0/s1
InChIKeyZHHAJPDVAYTLHW-SJKAGUJJSA-N
MW452.45 g/mol
LogP2.11
Rot. Bonds4

About [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide

[(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide (PubChem CID 168934762) has the molecular formula C22H20F2N7O2- and a molecular weight of 452.45 g/mol. Its IUPAC name is [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide.

Molecular Properties

Compound Name[(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide
PubChem CID168934762
Molecular FormulaC22H20F2N7O2-
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name[(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide
SMILESCN/C(=C1/CCN(C(=O)c2ncn(-c3ccc(=O)[nH]c3)n2)[C@@H](C)C1=[N-])c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F2N7O2/c1-12-19(25)17(20(26-2)13-7-14(23)9-15(24)8-13)5-6-30(12)22(33)21-28-11-31(29-21)16-3-4-18(32)27-10-16/h3-4,7-12,26H,5-6H2,1-2H3,(H,27,32)/q-1/b20-17-/t12-/m0/s1
InChIKeyZHHAJPDVAYTLHW-SJKAGUJJSA-N
XLogP2.11
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide?
The IUPAC name of [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide (CID 168934762) is [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide.
What is the SMILES notation for [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide?
The canonical SMILES for [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide is CN/C(=C1/CCN(C(=O)c2ncn(-c3ccc(=O)[nH]c3)n2)[C@@H](C)C1=[N-])c1cc(F)cc(F)c1.
What is the InChIKey of [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide?
The InChIKey is ZHHAJPDVAYTLHW-SJKAGUJJSA-N. The full InChI is InChI=1S/C22H20F2N7O2/c1-12-19(25)17(20(26-2)13-7-14(23)9-15(24)8-13)5-6-30(12)22(33)21-28-11-31(29-21)16-3-4-18(32)27-10-16/h3-4,7-12,26H,5-6H2,1-2H3,(H,27,32)/q-1/b20-17-/t12-/m0/s1.
What are the key properties of [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide?
[(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide has a molecular weight of 452.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4Z)-4-[(3,5-difluorophenyl)-(methylamino)methylidene]-2-methyl-1-[1-(6-oxo-1H-pyridin-3-yl)-1,2,4-triazole-3-carbonyl]piperidin-3-ylidene]azanide is sourced from PubChem (CID 168934762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).