N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide

C20H22FN5O2 — CID 126499810

IUPACN'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide
SMILESC=C/C(=C/C(/N=C(\N)c1cccc(OC)n1)=N\c1ccncc1F)C(C)(C)O
InChIInChI=1S/C20H22FN5O2/c1-5-13(20(2,3)27)11-17(24-15-9-10-23-12-14(15)21)26-19(22)16-7-6-8-18(25-16)28-4/h5-12,27H,1H2,2-4H3,(H2,22,23,24,26)/b13-11-
InChIKeyRHUSXEQMXZIXIP-QBFSEMIESA-N
MW383.43 g/mol
LogP2.94
Rot. Bonds6

About N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide

N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide (PubChem CID 126499810) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide
PubChem CID126499810
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC NameN'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide
SMILESC=C/C(=C/C(/N=C(\N)c1cccc(OC)n1)=N\c1ccncc1F)C(C)(C)O
InChIInChI=1S/C20H22FN5O2/c1-5-13(20(2,3)27)11-17(24-15-9-10-23-12-14(15)21)26-19(22)16-7-6-8-18(25-16)28-4/h5-12,27H,1H2,2-4H3,(H2,22,23,24,26)/b13-11-
InChIKeyRHUSXEQMXZIXIP-QBFSEMIESA-N
XLogP2.94
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]carbonimidoyl]pyridine-2-carboximidamide
CID 126499906
methyl 4-[[(2E)-1-[[amino-(6-methyl-2-pyridinyl)methylidene]amino]penta-2,4-dienylidene]amino]pyridine-3-carboxylate
CID 126499613
6-[N'-[N-(3-fluoro-4-pyridinyl)-C-(4-methyl-1H-pyrrol-2-yl)carbonimidoyl]carbamimidoyl]pyridine-2-carboxamide
CID 145236102
N'-(1,3-dimethoxypropan-2-yl)-6-methoxypyridine-2-carboximidamide
CID 139548383
6-methoxypyridine-2-carboxamide;hydrochloride
CID 172737528
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride
CID 126499594
6-methoxypyridine-2-carbonyl chloride
CID 86688296
1,1,1,3,3,3-hexafluoro-2-(6-methoxy-2-pyridinyl)propan-2-ol
CID 166610494
1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione
CID 103347929
6-(2-fluoro-3-methylphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136745394
1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
CID 126499713
N'-[C-[(1E)-buta-1,3-dienyl]-N-(2-chloro-5-fluoro-4-pyridinyl)carbonimidoyl]-5-fluoropyridine-2-carboximidamide
CID 126499870

Frequently Asked Questions

What is the IUPAC name of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide?
The IUPAC name of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide (CID 126499810) is N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide.
What is the SMILES notation for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide?
The canonical SMILES for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide is C=C/C(=C/C(/N=C(\N)c1cccc(OC)n1)=N\c1ccncc1F)C(C)(C)O.
What is the InChIKey of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide?
The InChIKey is RHUSXEQMXZIXIP-QBFSEMIESA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-5-13(20(2,3)27)11-17(24-15-9-10-23-12-14(15)21)26-19(22)16-7-6-8-18(25-16)28-4/h5-12,27H,1H2,2-4H3,(H2,22,23,24,26)/b13-11-.
What are the key properties of N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide?
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide has a molecular weight of 383.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-(3-fluoro-4-pyridinyl)-C-[(1Z)-2-(2-hydroxypropan-2-yl)buta-1,3-dienyl]carbonimidoyl]-6-methoxypyridine-2-carboximidamide is sourced from PubChem (CID 126499810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).