3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide

C22H21FN6O2 — CID 126625746

IUPAC3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(/NC(=O)c1cccc(C#N)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H21FN6O2/c1-14(13-31-2)25-22(27-21(30)17-5-3-4-15(10-17)12-24)26-20-11-19(28-29-20)16-6-8-18(23)9-7-16/h3-11,14H,13H2,1-2H3,(H3,25,26,27,28,29,30)/t14-/m0/s1
InChIKeyXBSOCXKOQHZTPN-AWEZNQCLSA-N
MW420.45 g/mol
LogP3.32
Rot. Bonds6

About 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide

3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide (PubChem CID 126625746) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
PubChem CID126625746
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(/NC(=O)c1cccc(C#N)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C22H21FN6O2/c1-14(13-31-2)25-22(27-21(30)17-5-3-4-15(10-17)12-24)26-20-11-19(28-29-20)16-6-8-18(23)9-7-16/h3-11,14H,13H2,1-2H3,(H3,25,26,27,28,29,30)/t14-/m0/s1
InChIKeyXBSOCXKOQHZTPN-AWEZNQCLSA-N
XLogP3.32
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 126625816
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
3-cyano-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)benzamide
CID 95753100
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 72943974
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
CID 57383077
N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-C-(2,3-dimethylbutyl)carbonimidoyl]-3-cyanobenzamide
CID 146899104
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide (CID 126625746) is 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide is COC[C@H](C)/N=C(/NC(=O)c1cccc(C#N)c1)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The InChIKey is XBSOCXKOQHZTPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-14(13-31-2)25-22(27-21(30)17-5-3-4-15(10-17)12-24)26-20-11-19(28-29-20)16-6-8-18(23)9-7-16/h3-11,14H,13H2,1-2H3,(H3,25,26,27,28,29,30)/t14-/m0/s1.
What are the key properties of 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide has a molecular weight of 420.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 126625746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).