tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C24H27F3N6O4 — CID 71536511

IUPACtert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H27F3N6O4/c1-22(2,3)37-21(36)32-12-9-23(8-11-28,10-13-32)33-14-17(19(29)35)20(31-33)30-16-6-4-15(5-7-16)18(34)24(25,26)27/h4-7,14H,8-10,12-13H2,1-3H3,(H2,29,35)(H,30,31)
InChIKeyOGYQIQZGHGAOOM-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536511) has the molecular formula C24H27F3N6O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536511
Molecular FormulaC24H27F3N6O4
Molecular Weight520.51 g/mol
Exact Mass520.20
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H27F3N6O4/c1-22(2,3)37-21(36)32-12-9-23(8-11-28,10-13-32)33-14-17(19(29)35)20(31-33)30-16-6-4-15(5-7-16)18(34)24(25,26)27/h4-7,14H,8-10,12-13H2,1-3H3,(H2,29,35)(H,30,31)
InChIKeyOGYQIQZGHGAOOM-UHFFFAOYSA-N
XLogP4.11
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536511) is tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(=O)C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is OGYQIQZGHGAOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4/c1-22(2,3)37-21(36)32-12-9-23(8-11-28,10-13-32)33-14-17(19(29)35)20(31-33)30-16-6-4-15(5-7-16)18(34)24(25,26)27/h4-7,14H,8-10,12-13H2,1-3H3,(H2,29,35)(H,30,31).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 520.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).