tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate

C27H30F3N7O4S — CID 121278575

IUPACtert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C
InChIInChI=1S/C27H30F3N7O4S/c1-24(2,3)41-23(39)36-22-25(4,5)42(40)18(11-27(29,30)14-33-42)26(6,37-22)20-16(28)8-10-19(34-20)35-21(38)17-9-7-15(12-31)13-32-17/h7-10,13,18H,11,14H2,1-6H3,(H,34,35,38)(H,36,37,39)/t18-,26+,42-/m1/s1
InChIKeyYNODSGUVIANTSB-RTPCFHNUSA-N
MW605.64 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate

tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate (PubChem CID 121278575) has the molecular formula C27H30F3N7O4S and a molecular weight of 605.64 g/mol. Its IUPAC name is tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
PubChem CID121278575
Molecular FormulaC27H30F3N7O4S
Molecular Weight605.64 g/mol
Exact Mass605.20
IUPAC Nametert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C
InChIInChI=1S/C27H30F3N7O4S/c1-24(2,3)41-23(39)36-22-25(4,5)42(40)18(11-27(29,30)14-33-42)26(6,37-22)20-16(28)8-10-19(34-20)35-21(38)17-9-7-15(12-31)13-32-17/h7-10,13,18H,11,14H2,1-6H3,(H,34,35,38)(H,36,37,39)/t18-,26+,42-/m1/s1
InChIKeyYNODSGUVIANTSB-RTPCFHNUSA-N
XLogP4.55
TPSA158.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate with MolForge

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Related Compounds

N-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 121278451
tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
CID 121278591
tert-butyl N-[(1R,6R,7R)-7-[6-[(3,5-dichloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
CID 121278580
tert-butyl N-[(1R,6R,7R)-7-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxospiro[1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-diene-4,1'-cyclopropane]-9-yl]carbamate
CID 121278621
tert-butyl N-[(1S,6R,7R)-7-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
CID 121278529
tert-butyl N-[(1R,5R,6S)-5-[6-[(3-chloro-5-fluoropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 121278587
tert-butyl N-[(1S,10S)-10-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]carbamate
CID 146260638
N-[6-[(4R,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 126755346
N-[6-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 86295797
N-[6-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 123728009
N-[6-[(4S,6S)-2-amino-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 90375310
tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 126584190

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate (CID 121278575) is tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@H]2CC(F)(F)CN=[S@]2(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate?
The InChIKey is YNODSGUVIANTSB-RTPCFHNUSA-N. The full InChI is InChI=1S/C27H30F3N7O4S/c1-24(2,3)41-23(39)36-22-25(4,5)42(40)18(11-27(29,30)14-33-42)26(6,37-22)20-16(28)8-10-19(34-20)35-21(38)17-9-7-15(12-31)13-32-17/h7-10,13,18H,11,14H2,1-6H3,(H,34,35,38)(H,36,37,39)/t18-,26+,42-/m1/s1.
What are the key properties of tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate?
tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate has a molecular weight of 605.64 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,6R,7R)-7-[6-[(5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate is sourced from PubChem (CID 121278575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).