4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide

C21H26ClF2N5O2 — CID 129294170

IUPAC4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide
SMILESCOC[C@H](C)NC(NC(=O)c1ccc(Cl)c(F)c1)NC1CC(c2ccc(F)cc2)NN1
InChIInChI=1S/C21H26ClF2N5O2/c1-12(11-31-2)25-21(27-20(30)14-5-8-16(22)17(24)9-14)26-19-10-18(28-29-19)13-3-6-15(23)7-4-13/h3-9,12,18-19,21,25-26,28-29H,10-11H2,1-2H3,(H,27,30)/t12-,18?,19?,21?/m0/s1
InChIKeyVJZVQLPQGWRVFO-BMALZVAQSA-N
MW453.92 g/mol
LogP2.41
Rot. Bonds9

About 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide

4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide (PubChem CID 129294170) has the molecular formula C21H26ClF2N5O2 and a molecular weight of 453.92 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide
PubChem CID129294170
Molecular FormulaC21H26ClF2N5O2
Molecular Weight453.92 g/mol
Exact Mass453.17
IUPAC Name4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide
SMILESCOC[C@H](C)NC(NC(=O)c1ccc(Cl)c(F)c1)NC1CC(c2ccc(F)cc2)NN1
InChIInChI=1S/C21H26ClF2N5O2/c1-12(11-31-2)25-21(27-20(30)14-5-8-16(22)17(24)9-14)26-19-10-18(28-29-19)13-3-6-15(23)7-4-13/h3-9,12,18-19,21,25-26,28-29H,10-11H2,1-2H3,(H,27,30)/t12-,18?,19?,21?/m0/s1
InChIKeyVJZVQLPQGWRVFO-BMALZVAQSA-N
XLogP2.41
TPSA86.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 118375712
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
4-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107994502
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 42988884
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551
(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]ethanol
CID 97158414
4-chloro-3-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzamide
CID 107990784
3-bromo-4-chloro-N-[1-(2,4-difluorophenyl)ethyl]benzamide
CID 107999356

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide?
The IUPAC name of 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide (CID 129294170) is 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide is COC[C@H](C)NC(NC(=O)c1ccc(Cl)c(F)c1)NC1CC(c2ccc(F)cc2)NN1.
What is the InChIKey of 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide?
The InChIKey is VJZVQLPQGWRVFO-BMALZVAQSA-N. The full InChI is InChI=1S/C21H26ClF2N5O2/c1-12(11-31-2)25-21(27-20(30)14-5-8-16(22)17(24)9-14)26-19-10-18(28-29-19)13-3-6-15(23)7-4-13/h3-9,12,18-19,21,25-26,28-29H,10-11H2,1-2H3,(H,27,30)/t12-,18?,19?,21?/m0/s1.
What are the key properties of 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide?
4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide has a molecular weight of 453.92 g/mol, XLogP of 2.41, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[[[5-(4-fluorophenyl)pyrazolidin-3-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 129294170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).