tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C28H41FN6O3 — CID 46281471

IUPACtert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCN1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C28H41FN6O3/c1-28(2,3)38-27(37)34-14-10-21(11-15-34)25-24(20-31-35(25)23-8-6-22(29)7-9-23)26(36)30-12-5-13-33-18-16-32(4)17-19-33/h6-9,20-21H,5,10-19H2,1-4H3,(H,30,36)
InChIKeyJWKDWLIKKFBINJ-UHFFFAOYSA-N
MW528.67 g/mol
LogP3.49
Rot. Bonds7

About tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281471) has the molecular formula C28H41FN6O3 and a molecular weight of 528.67 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281471
Molecular FormulaC28H41FN6O3
Molecular Weight528.67 g/mol
Exact Mass528.32
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCN1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C28H41FN6O3/c1-28(2,3)38-27(37)34-14-10-21(11-15-34)25-24(20-31-35(25)23-8-6-22(29)7-9-23)26(36)30-12-5-13-33-18-16-32(4)17-19-33/h6-9,20-21H,5,10-19H2,1-4H3,(H,30,36)
InChIKeyJWKDWLIKKFBINJ-UHFFFAOYSA-N
XLogP3.49
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281471) is tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is CN1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is JWKDWLIKKFBINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN6O3/c1-28(2,3)38-27(37)34-14-10-21(11-15-34)25-24(20-31-35(25)23-8-6-22(29)7-9-23)26(36)30-12-5-13-33-18-16-32(4)17-19-33/h6-9,20-21H,5,10-19H2,1-4H3,(H,30,36).
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 528.67 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).