tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C27H34FN7O5 — CID 89462399

IUPACtert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)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)N4CCOCC4)c(F)c3)n2)CC1
InChIInChI=1S/C27H34FN7O5/c1-26(2,3)40-25(38)34-10-7-27(6-9-29,8-11-34)35-17-20(22(30)36)23(32-35)31-18-4-5-19(21(28)16-18)24(37)33-12-14-39-15-13-33/h4-5,16-17H,6-8,10-15H2,1-3H3,(H2,30,36)(H,31,32)
InChIKeyJUXYJPDABCLQIR-UHFFFAOYSA-N
MW555.61 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462399) has the molecular formula C27H34FN7O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462399
Molecular FormulaC27H34FN7O5
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)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)N4CCOCC4)c(F)c3)n2)CC1
InChIInChI=1S/C27H34FN7O5/c1-26(2,3)40-25(38)34-10-7-27(6-9-29,8-11-34)35-17-20(22(30)36)23(32-35)31-18-4-5-19(21(28)16-18)24(37)33-12-14-39-15-13-33/h4-5,16-17H,6-8,10-15H2,1-3H3,(H2,30,36)(H,31,32)
InChIKeyJUXYJPDABCLQIR-UHFFFAOYSA-N
XLogP2.98
TPSA155.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462399) is tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)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)N4CCOCC4)c(F)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is JUXYJPDABCLQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O5/c1-26(2,3)40-25(38)34-10-7-27(6-9-29,8-11-34)35-17-20(22(30)36)23(32-35)31-18-4-5-19(21(28)16-18)24(37)33-12-14-39-15-13-33/h4-5,16-17H,6-8,10-15H2,1-3H3,(H2,30,36)(H,31,32).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 555.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[3-fluoro-4-(morpholine-4-carbonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).