tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate

C28H31N7O6 — CID 177200017

IUPACtert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])O[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C(=O)OC(C)(C)C)C([2H])([2H])[2H])cc(Nc3cccn(-c4ccccn4)c3=O)nc12
InChIInChI=1S/C28H31N7O6/c1-28(2,3)40-27(38)34(4)18-15-20(30-17-9-8-14-35(26(17)37)21-10-6-7-13-29-21)32-23-22(18)33-41-24(23)25(36)31-16-11-12-19(16)39-5/h6-10,13-16,19H,11-12H2,1-5H3,(H,30,32)(H,31,36)/t16-,19-/m1/s1/i4D3,5D3
InChIKeyPTZGXCBQMCHGPB-LRPFXAGESA-N
MW567.64 g/mol
LogP3.79
Rot. Bonds9

About tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate

tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate (PubChem CID 177200017) has the molecular formula C28H31N7O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate
PubChem CID177200017
Molecular FormulaC28H31N7O6
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC Nametert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])O[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C(=O)OC(C)(C)C)C([2H])([2H])[2H])cc(Nc3cccn(-c4ccccn4)c3=O)nc12
InChIInChI=1S/C28H31N7O6/c1-28(2,3)40-27(38)34(4)18-15-20(30-17-9-8-14-35(26(17)37)21-10-6-7-13-29-21)32-23-22(18)33-41-24(23)25(36)31-16-11-12-19(16)39-5/h6-10,13-16,19H,11-12H2,1-5H3,(H,30,32)(H,31,36)/t16-,19-/m1/s1/i4D3,5D3
InChIKeyPTZGXCBQMCHGPB-LRPFXAGESA-N
XLogP3.79
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate with MolForge

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Related Compounds

1-[4-[[3-(3-Methyl-5-phenyl-[1,2]oxazolo[4,5-b]pyridin-7-yl)-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 134805325
N-(2-methoxyethyl)-3-(3-methyl-5-phenyl-[1,2]oxazolo[4,5-b]pyridin-7-yl)pyridin-2-amine
CID 134806956
N-(3-methoxypropyl)-3-(3-methyl-5-phenyl-[1,2]oxazolo[4,5-b]pyridin-7-yl)pyridin-2-amine
CID 134808350
5-[[1-[(3R)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-[1,2]oxazolo[4,3-b]pyridine-3-carboxamide
CID 177200020
methyl 5-[[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
CID 177200025
5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-[1,2]oxazolo[4,3-b]pyridine-3-carboxamide
CID 177200043
methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
CID 177200066
5-[[1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-[1,2]oxazolo[4,3-b]pyridine-3-carboxamide
CID 177200076
5-[[1-(5-Fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid
CID 177200092
5-[[1-(3-Fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid
CID 177200121
tert-butyl N-[5-[[1-(5-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-3-[[(1R,2R)-2-methoxycyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate
CID 177200123
tert-butyl N-[3-[[(1R,2R)-2-(difluoromethoxy)cyclobutyl]carbamoyl]-5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-methylcarbamate
CID 177200132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate (CID 177200017) is tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])O[C@@H]1CC[C@H]1NC(=O)c1onc2c(N(C(=O)OC(C)(C)C)C([2H])([2H])[2H])cc(Nc3cccn(-c4ccccn4)c3=O)nc12.
What is the InChIKey of tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate?
The InChIKey is PTZGXCBQMCHGPB-LRPFXAGESA-N. The full InChI is InChI=1S/C28H31N7O6/c1-28(2,3)40-27(38)34(4)18-15-20(30-17-9-8-14-35(26(17)37)21-10-6-7-13-29-21)32-23-22(18)33-41-24(23)25(36)31-16-11-12-19(16)39-5/h6-10,13-16,19H,11-12H2,1-5H3,(H,30,32)(H,31,36)/t16-,19-/m1/s1/i4D3,5D3.
What are the key properties of tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate?
tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate has a molecular weight of 567.64 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]-3-[[(1R,2R)-2-(trideuteriomethoxy)cyclobutyl]carbamoyl]-[1,2]oxazolo[4,3-b]pyridin-7-yl]-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 177200017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).