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

C30H42FN5O3 — CID 24818834

IUPACtert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)34-16-13-22(14-17-34)27-26(19-33-36(27)25-10-8-23(31)9-11-25)28(37)32-18-21-12-15-35(20-21)24-6-4-5-7-24/h8-11,19,21-22,24H,4-7,12-18,20H2,1-3H3,(H,32,37)
InChIKeyABGHVPSECKVUIQ-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.12
Rot. Bonds6

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

tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 24818834) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID24818834
Molecular FormulaC30H42FN5O3
Molecular Weight539.70 g/mol
Exact Mass539.33
IUPAC Nametert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)34-16-13-22(14-17-34)27-26(19-33-36(27)25-10-8-23(31)9-11-25)28(37)32-18-21-12-15-35(20-21)24-6-4-5-7-24/h8-11,19,21-22,24H,4-7,12-18,20H2,1-3H3,(H,32,37)
InChIKeyABGHVPSECKVUIQ-UHFFFAOYSA-N
XLogP5.12
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 24818834) is tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is ABGHVPSECKVUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)34-16-13-22(14-17-34)27-26(19-33-36(27)25-10-8-23(31)9-11-25)28(37)32-18-21-12-15-35(20-21)24-6-4-5-7-24/h8-11,19,21-22,24H,4-7,12-18,20H2,1-3H3,(H,32,37).
What are the key properties of tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24818834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).