N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide

C27H31FN6O2 — CID 39022911

IUPACN-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1
InChIInChI=1S/C27H31FN6O2/c1-27(2,3)19-8-6-18(7-9-19)26(36)32-16-14-24(35)31-15-4-5-23-22(17-29)25(30)34(33-23)21-12-10-20(28)11-13-21/h6-13H,4-5,14-16,30H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyOGLRJUHLMCHVKP-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.63
Rot. Bonds9

About N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide

N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide (PubChem CID 39022911) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide
PubChem CID39022911
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC NameN-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1
InChIInChI=1S/C27H31FN6O2/c1-27(2,3)19-8-6-18(7-9-19)26(36)32-16-14-24(35)31-15-4-5-23-22(17-29)25(30)34(33-23)21-12-10-20(28)11-13-21/h6-13H,4-5,14-16,30H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyOGLRJUHLMCHVKP-UHFFFAOYSA-N
XLogP3.63
TPSA125.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55653317
N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 39003115
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55853502
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55653320
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 38772367
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55653374
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 39002797
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-(dimethylamino)pyridazine-3-carboxamide
CID 56512601
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide
CID 38307243
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide
CID 55653382

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide (CID 39022911) is N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1.
What is the InChIKey of N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide?
The InChIKey is OGLRJUHLMCHVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-27(2,3)19-8-6-18(7-9-19)26(36)32-16-14-24(35)31-15-4-5-23-22(17-29)25(30)34(33-23)21-12-10-20(28)11-13-21/h6-13H,4-5,14-16,30H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide?
N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide has a molecular weight of 490.58 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide is sourced from PubChem (CID 39022911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).