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

C33H38F2N6O3 — CID 59392690

IUPACtert-butyl 3-[[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)C1
InChIInChI=1S/C33H38F2N6O3/c1-33(2,3)44-32(42)40-9-5-6-22(18-40)19-41-20-24(16-37-41)30-17-36-29-8-4-7-25(31(29)38-30)23-14-27(34)26(28(35)15-23)21-39-10-12-43-13-11-39/h4,7-8,14-17,20,22H,5-6,9-13,18-19,21H2,1-3H3
InChIKeyPAGUSSRQSMHQNK-UHFFFAOYSA-N
MW604.70 g/mol
LogP5.92
Rot. Bonds6

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

tert-butyl 3-[[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 59392690) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 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]methyl]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]methyl]piperidine-1-carboxylate
PubChem CID59392690
Molecular FormulaC33H38F2N6O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Nametert-butyl 3-[[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cn2)C1
InChIInChI=1S/C33H38F2N6O3/c1-33(2,3)44-32(42)40-9-5-6-22(18-40)19-41-20-24(16-37-41)30-17-36-29-8-4-7-25(31(29)38-30)23-14-27(34)26(28(35)15-23)21-39-10-12-43-13-11-39/h4,7-8,14-17,20,22H,5-6,9-13,18-19,21H2,1-3H3
InChIKeyPAGUSSRQSMHQNK-UHFFFAOYSA-N
XLogP5.92
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.92
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]methyl]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]methyl]piperidine-1-carboxylate (CID 59392690) is tert-butyl 3-[[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]methyl]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]methyl]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]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2cc(-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]methyl]piperidine-1-carboxylate?
The InChIKey is PAGUSSRQSMHQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-33(2,3)44-32(42)40-9-5-6-22(18-40)19-41-20-24(16-37-41)30-17-36-29-8-4-7-25(31(29)38-30)23-14-27(34)26(28(35)15-23)21-39-10-12-43-13-11-39/h4,7-8,14-17,20,22H,5-6,9-13,18-19,21H2,1-3H3.
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]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 604.70 g/mol, XLogP of 5.92, 6 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59392690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).