tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C32H36F2N6O3 — CID 59392618

IUPACtert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)C1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39-9-5-6-23(19-39)40-18-22(16-36-40)29-17-35-28-8-4-7-24(30(28)37-29)21-14-26(33)25(27(34)15-21)20-38-10-12-42-13-11-38/h4,7-8,14-18,23H,5-6,9-13,19-20H2,1-3H3
InChIKeyFHLJRZAMCOZFPN-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59392618) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59392618
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Nametert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)C1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39-9-5-6-23(19-39)40-18-22(16-36-40)29-17-35-28-8-4-7-24(30(28)37-29)21-14-26(33)25(27(34)15-21)20-38-10-12-42-13-11-38/h4,7-8,14-18,23H,5-6,9-13,19-20H2,1-3H3
InChIKeyFHLJRZAMCOZFPN-UHFFFAOYSA-N
XLogP5.84
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 59392618) is tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FHLJRZAMCOZFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39-9-5-6-23(19-39)40-18-22(16-36-40)29-17-35-28-8-4-7-24(30(28)37-29)21-14-26(33)25(27(34)15-21)20-38-10-12-42-13-11-38/h4,7-8,14-18,23H,5-6,9-13,19-20H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59392618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).