[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate

C21H26ClFN4O3 — CID 161358642

IUPAC[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
SMILESCC[C@@](C)(N)C(=O)Oc1ccc(CN(CC2CCC2)C(=O)c2cc(Cl)[nH]n2)c(F)c1
InChIInChI=1S/C21H26ClFN4O3/c1-3-21(2,24)20(29)30-15-8-7-14(16(23)9-15)12-27(11-13-5-4-6-13)19(28)17-10-18(22)26-25-17/h7-10,13H,3-6,11-12,24H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyXIRXRZMLUSIGCN-OAQYLSRUSA-N
MW436.92 g/mol
LogP3.68
Rot. Bonds8

About [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate

[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate (PubChem CID 161358642) has the molecular formula C21H26ClFN4O3 and a molecular weight of 436.92 g/mol. Its IUPAC name is [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate.

Molecular Properties

Compound Name[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
PubChem CID161358642
Molecular FormulaC21H26ClFN4O3
Molecular Weight436.92 g/mol
Exact Mass436.17
IUPAC Name[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate
SMILESCC[C@@](C)(N)C(=O)Oc1ccc(CN(CC2CCC2)C(=O)c2cc(Cl)[nH]n2)c(F)c1
InChIInChI=1S/C21H26ClFN4O3/c1-3-21(2,24)20(29)30-15-8-7-14(16(23)9-15)12-27(11-13-5-4-6-13)19(28)17-10-18(22)26-25-17/h7-10,13H,3-6,11-12,24H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyXIRXRZMLUSIGCN-OAQYLSRUSA-N
XLogP3.68
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenoxy]-methylphosphinic acid
CID 118552865
5-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212663
N-(cyclobutylmethyl)-5-cyclopropyl-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 73212665
N-(cyclobutylmethyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5-isocyano-1H-pyrazole-3-carboxamide
CID 162101535
tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 90102344
tert-butyl 4-[[cyclobutylmethyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 118552863
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-5-fluorocyclohexa-1,5-dien-1-yl] dihydrogen phosphate
CID 130313364
N-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 118552874
[4-[[[(Z)-2-amino-4-chloro-4-iminobut-2-enoyl]-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] dihydrogen phosphite
CID 137186012
N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-methyl-N-[2-(oxolan-3-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 155456517
N-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 126807842
N-[(5-amino-2-chlorophenyl)methyl]-5-methyl-N-[2-(1-methylidene-1-oxothian-4-yl)ethyl]-1H-pyrazole-3-carboxamide;N-[(2-chloro-3-methylphenyl)methyl]-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-5-methyl-N-[2-[4-(methylamino)cyclohexyl]ethyl]-1H-pyrazole-3-carboxamide;N-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethyl]-1H-pyrazole-3-carboxamide;N-[(2-fluorophenyl)methyl]-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
CID 157440923

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate?
The IUPAC name of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate (CID 161358642) is [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate.
What is the SMILES notation for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate?
The canonical SMILES for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate is CC[C@@](C)(N)C(=O)Oc1ccc(CN(CC2CCC2)C(=O)c2cc(Cl)[nH]n2)c(F)c1.
What is the InChIKey of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate?
The InChIKey is XIRXRZMLUSIGCN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26ClFN4O3/c1-3-21(2,24)20(29)30-15-8-7-14(16(23)9-15)12-27(11-13-5-4-6-13)19(28)17-10-18(22)26-25-17/h7-10,13H,3-6,11-12,24H2,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate?
[4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate has a molecular weight of 436.92 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-chloro-1H-pyrazole-3-carbonyl)-(cyclobutylmethyl)amino]methyl]-3-fluorophenyl] (2R)-2-amino-2-methylbutanoate is sourced from PubChem (CID 161358642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).