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

C30H34F3N5O6 — CID 144615602

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC(CC(F)F)O1
InChIInChI=1S/C30H34F3N5O6/c1-28(2,3)43-26(40)38(27(41)44-29(4,5)6)25-37-30(7,14-19(42-25)13-23(32)33)20-12-18(9-10-21(20)31)36-24(39)22-11-8-17(15-34)16-35-22/h8-12,16,19,23H,13-14H2,1-7H3,(H,36,39)/t19?,30-/m0/s1
InChIKeyXBYRWPPRZCRFNN-VLNPTFRDSA-N
MW617.63 g/mol
LogP6.53
Rot. Bonds5

About 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

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 (PubChem CID 144615602) has the molecular formula C30H34F3N5O6 and a molecular weight of 617.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144615602
Molecular FormulaC30H34F3N5O6
Molecular Weight617.63 g/mol
Exact Mass617.25
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC(CC(F)F)O1
InChIInChI=1S/C30H34F3N5O6/c1-28(2,3)43-26(40)38(27(41)44-29(4,5)6)25-37-30(7,14-19(42-25)13-23(32)33)20-12-18(9-10-21(20)31)36-24(39)22-11-8-17(15-34)16-35-22/h8-12,16,19,23H,13-14H2,1-7H3,(H,36,39)/t19?,30-/m0/s1
InChIKeyXBYRWPPRZCRFNN-VLNPTFRDSA-N
XLogP6.53
TPSA143.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
N-[3-[(4R,6S)-2-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118513501
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
5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123540419
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
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 72548198
tert-butyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 118661965
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
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
N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CC(CC(F)F)O1.
What is the InChIKey of 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?
The InChIKey is XBYRWPPRZCRFNN-VLNPTFRDSA-N. The full InChI is InChI=1S/C30H34F3N5O6/c1-28(2,3)43-26(40)38(27(41)44-29(4,5)6)25-37-30(7,14-19(42-25)13-23(32)33)20-12-18(9-10-21(20)31)36-24(39)22-11-8-17(15-34)16-35-22/h8-12,16,19,23H,13-14H2,1-7H3,(H,36,39)/t19?,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 617.63 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144615602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).