[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium

C20H19F4N6O+ — CID 163541050

IUPAC[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium
SMILES[H]/N=C/C=N[NH2+]c1ccc(C(F)(F)C(O)(CCc2ccn[nH]2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H18F4N6O/c21-13-1-3-16(17(22)11-13)19(31,7-5-14-6-9-27-29-14)20(23,24)18-4-2-15(12-26-18)30-28-10-8-25/h1-4,6,8-12,25,30-31H,5,7H2,(H,27,29)/p+1/b25-8+,28-10?
InChIKeyFBCUERRNGVQDDO-DPTXEITOSA-O
MW435.41 g/mol
LogP2.53
Rot. Bonds9

About [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium

[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium (PubChem CID 163541050) has the molecular formula C20H19F4N6O+ and a molecular weight of 435.41 g/mol. Its IUPAC name is [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium.

Molecular Properties

Compound Name[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium
PubChem CID163541050
Molecular FormulaC20H19F4N6O+
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Name[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium
SMILES[H]/N=C/C=N[NH2+]c1ccc(C(F)(F)C(O)(CCc2ccn[nH]2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C20H18F4N6O/c21-13-1-3-16(17(22)11-13)19(31,7-5-14-6-9-27-29-14)20(23,24)18-4-2-15(12-26-18)30-28-10-8-25/h1-4,6,8-12,25,30-31H,5,7H2,(H,27,29)/p+1/b25-8+,28-10?
InChIKeyFBCUERRNGVQDDO-DPTXEITOSA-O
XLogP2.53
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium?
The IUPAC name of [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium (CID 163541050) is [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium.
What is the SMILES notation for [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium?
The canonical SMILES for [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium is [H]/N=C/C=N[NH2+]c1ccc(C(F)(F)C(O)(CCc2ccn[nH]2)c2ccc(F)cc2F)nc1.
What is the InChIKey of [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium?
The InChIKey is FBCUERRNGVQDDO-DPTXEITOSA-O. The full InChI is InChI=1S/C20H18F4N6O/c21-13-1-3-16(17(22)11-13)19(31,7-5-14-6-9-27-29-14)20(23,24)18-4-2-15(12-26-18)30-28-10-8-25/h1-4,6,8-12,25,30-31H,5,7H2,(H,27,29)/p+1/b25-8+,28-10?.
What are the key properties of [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium?
[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium has a molecular weight of 435.41 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-4-(1H-pyrazol-5-yl)butyl]-3-pyridinyl]-(2-iminoethylideneamino)azanium is sourced from PubChem (CID 163541050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).