3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide

C23H23F2N5O2 — CID 123535289

IUPAC3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
SMILESCC1(C/N=C(\NC(=O)c2cccc(F)c2)Nc2cc(-c3ccc(F)cc3)[nH]n2)CCCO1
InChIInChI=1S/C23H23F2N5O2/c1-23(10-3-11-32-23)14-26-22(28-21(31)16-4-2-5-18(25)12-16)27-20-13-19(29-30-20)15-6-8-17(24)9-7-15/h2,4-9,12-13H,3,10-11,14H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyUESODDRXWQZUQZ-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.12
Rot. Bonds5

About 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide

3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide (PubChem CID 123535289) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
PubChem CID123535289
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
SMILESCC1(C/N=C(\NC(=O)c2cccc(F)c2)Nc2cc(-c3ccc(F)cc3)[nH]n2)CCCO1
InChIInChI=1S/C23H23F2N5O2/c1-23(10-3-11-32-23)14-26-22(28-21(31)16-4-2-5-18(25)12-16)27-20-13-19(29-30-20)15-6-8-17(24)9-7-15/h2,4-9,12-13H,3,10-11,14H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyUESODDRXWQZUQZ-UHFFFAOYSA-N
XLogP4.12
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(4-methylcyclohexyl)carbamimidoyl]benzamide
CID 57383077
4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
CID 123659398
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 126625816
1-ethyl-5-[(3-fluorobenzoyl)amino]-N-[(2-methyloxolan-2-yl)methyl]indole-2-carboxamide
CID 91634958

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide (CID 123535289) is 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide is CC1(C/N=C(\NC(=O)c2cccc(F)c2)Nc2cc(-c3ccc(F)cc3)[nH]n2)CCCO1.
What is the InChIKey of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is UESODDRXWQZUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-23(10-3-11-32-23)14-26-22(28-21(31)16-4-2-5-18(25)12-16)27-20-13-19(29-30-20)15-6-8-17(24)9-7-15/h2,4-9,12-13H,3,10-11,14H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 439.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 123535289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).