tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H32F3N5O6 — CID 118399684

IUPACtert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H](F)[C@H](CF)O1
InChIInChI=1S/C29H32F3N5O6/c1-27(2,3)42-25(39)37(26(40)43-28(4,5)6)24-36-29(7,22(32)21(13-30)41-24)18-12-17(9-10-19(18)31)35-23(38)20-11-8-16(14-33)15-34-20/h8-12,15,21-22H,13H2,1-7H3,(H,35,38)/t21-,22-,29+/m0/s1
InChIKeyYBHGZJFFRIMMRG-IHMCZWCLSA-N
MW603.60 g/mol
LogP5.79
Rot. Bonds4

About tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118399684) has the molecular formula C29H32F3N5O6 and a molecular weight of 603.60 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118399684
Molecular FormulaC29H32F3N5O6
Molecular Weight603.60 g/mol
Exact Mass603.23
IUPAC Nametert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H](F)[C@H](CF)O1
InChIInChI=1S/C29H32F3N5O6/c1-27(2,3)42-25(39)37(26(40)43-28(4,5)6)24-36-29(7,22(32)21(13-30)41-24)18-12-17(9-10-19(18)31)35-23(38)20-11-8-16(14-33)15-34-20/h8-12,15,21-22H,13H2,1-7H3,(H,35,38)/t21-,22-,29+/m0/s1
InChIKeyYBHGZJFFRIMMRG-IHMCZWCLSA-N
XLogP5.79
TPSA143.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-6-(2,2-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144615602
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
tert-butyl N-[4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90147582
tert-butyl N-[(1S,7S)-1-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 71204773
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6-oxo-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67235585
N-[3-[(4S,5R,6R)-2-amino-5-fluoro-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 90303123
5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731
N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-1,3-oxazinan-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 78225417
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-[(4S,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 66559097
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 113245238
tert-butyl N-[(7aS)-7a-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834714

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118399684) is tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H](F)[C@H](CF)O1.
What is the InChIKey of tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YBHGZJFFRIMMRG-IHMCZWCLSA-N. The full InChI is InChI=1S/C29H32F3N5O6/c1-27(2,3)42-25(39)37(26(40)43-28(4,5)6)24-36-29(7,22(32)21(13-30)41-24)18-12-17(9-10-19(18)31)35-23(38)20-11-8-16(14-33)15-34-20/h8-12,15,21-22H,13H2,1-7H3,(H,35,38)/t21-,22-,29+/m0/s1.
What are the key properties of tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 603.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,5R,6S)-4-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118399684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).