tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate

C31H32F3N5O3 — CID 70317137

IUPACtert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc3ccc(-c4ccc(F)cc4)nc3n(Cc3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C31H32F3N5O3/c1-31(2,3)42-30(41)38-12-10-19(11-13-38)17-35-27-29(40)39(18-20-14-23(33)16-24(34)15-20)28-26(36-27)9-8-25(37-28)21-4-6-22(32)7-5-21/h4-9,14-16,19H,10-13,17-18H2,1-3H3,(H,35,36)
InChIKeyOSTSGCLRYZMNRL-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 70317137) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID70317137
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC Nametert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc3ccc(-c4ccc(F)cc4)nc3n(Cc3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C31H32F3N5O3/c1-31(2,3)42-30(41)38-12-10-19(11-13-38)17-35-27-29(40)39(18-20-14-23(33)16-24(34)15-20)28-26(36-27)9-8-25(37-28)21-4-6-22(32)7-5-21/h4-9,14-16,19H,10-13,17-18H2,1-3H3,(H,35,36)
InChIKeyOSTSGCLRYZMNRL-UHFFFAOYSA-N
XLogP5.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 70317137) is tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nc3ccc(-c4ccc(F)cc4)nc3n(Cc3cc(F)cc(F)c3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is OSTSGCLRYZMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-31(2,3)42-30(41)38-12-10-19(11-13-38)17-35-27-29(40)39(18-20-14-23(33)16-24(34)15-20)28-26(36-27)9-8-25(37-28)21-4-6-22(32)7-5-21/h4-9,14-16,19H,10-13,17-18H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 579.62 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-[(3,5-difluorophenyl)methyl]-6-(4-fluorophenyl)-3-oxopyrido[2,3-b]pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 70317137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).