[(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium

C25H27F5N5O3+ — CID 164550815

IUPAC[(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium
SMILESN/C(=C1/CC[C@@H]([N+](=O)N[C@@]2(CO)CCC(F)(F)C2)C/C1=N\c1ccc(F)cn1)c1cccc(OC(F)F)c1
InChIInChI=1S/C25H27F5N5O3/c26-16-4-7-21(32-12-16)33-20-11-17(35(37)34-24(14-36)8-9-25(29,30)13-24)5-6-19(20)22(31)15-2-1-3-18(10-15)38-23(27)28/h1-4,7,10,12,17,23,36H,5-6,8-9,11,13-14,31H2,(H,34,37)/q+1/b22-19-,33-20+/t17-,24+/m1/s1
InChIKeyWZROBQNBXRYPHP-NAMGSVSJSA-N
MW540.51 g/mol
LogP4.65
Rot. Bonds8

About [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium

[(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium (PubChem CID 164550815) has the molecular formula C25H27F5N5O3+ and a molecular weight of 540.51 g/mol. Its IUPAC name is [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium.

Molecular Properties

Compound Name[(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium
PubChem CID164550815
Molecular FormulaC25H27F5N5O3+
Molecular Weight540.51 g/mol
Exact Mass540.20
IUPAC Name[(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium
SMILESN/C(=C1/CC[C@@H]([N+](=O)N[C@@]2(CO)CCC(F)(F)C2)C/C1=N\c1ccc(F)cn1)c1cccc(OC(F)F)c1
InChIInChI=1S/C25H27F5N5O3/c26-16-4-7-21(32-12-16)33-20-11-17(35(37)34-24(14-36)8-9-25(29,30)13-24)5-6-19(20)22(31)15-2-1-3-18(10-15)38-23(27)28/h1-4,7,10,12,17,23,36H,5-6,8-9,11,13-14,31H2,(H,34,37)/q+1/b22-19-,33-20+/t17-,24+/m1/s1
InChIKeyWZROBQNBXRYPHP-NAMGSVSJSA-N
XLogP4.65
TPSA112.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium with MolForge

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Related Compounds

N-[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174238136
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
CID 19291853
N-[3-(cyclopropylamino)propyl]-3-(difluoromethoxy)benzamide
CID 43596336
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
3-(difluoromethoxy)-N-(6-fluoro-3-pyridinyl)benzamide
CID 103789754
2-[(1S)-1-cyclopropylethyl]-5-[3-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 156623675
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-(3-methyloxolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174236581
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-(difluoromethoxy)benzamide
CID 24667103
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
3-[3-(difluoromethoxy)phenyl]-2-methyl-3-oxopropanenitrile
CID 43157235
3-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-(hydroxymethyl)oxolan-3-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359325

Frequently Asked Questions

What is the IUPAC name of [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium?
The IUPAC name of [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium (CID 164550815) is [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium.
What is the SMILES notation for [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium?
The canonical SMILES for [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium is N/C(=C1/CC[C@@H]([N+](=O)N[C@@]2(CO)CCC(F)(F)C2)C/C1=N\c1ccc(F)cn1)c1cccc(OC(F)F)c1.
What is the InChIKey of [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium?
The InChIKey is WZROBQNBXRYPHP-NAMGSVSJSA-N. The full InChI is InChI=1S/C25H27F5N5O3/c26-16-4-7-21(32-12-16)33-20-11-17(35(37)34-24(14-36)8-9-25(29,30)13-24)5-6-19(20)22(31)15-2-1-3-18(10-15)38-23(27)28/h1-4,7,10,12,17,23,36H,5-6,8-9,11,13-14,31H2,(H,34,37)/q+1/b22-19-,33-20+/t17-,24+/m1/s1.
What are the key properties of [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium?
[(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium has a molecular weight of 540.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4Z)-4-[amino-[3-(difluoromethoxy)phenyl]methylidene]-3-[(5-fluoro-2-pyridinyl)imino]cyclohexyl]-[[(1S)-3,3-difluoro-1-(hydroxymethyl)cyclopentyl]amino]-oxoazanium is sourced from PubChem (CID 164550815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).