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

C24H24FN5O3S — CID 71204773

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)C[C@H]2CCS1
InChIInChI=1S/C24H24FN5O3S/c1-23(2,3)33-22(32)29-21-30-24(11-15(24)8-9-34-21)17-10-16(5-6-18(17)25)28-20(31)19-7-4-14(12-26)13-27-19/h4-7,10,13,15H,8-9,11H2,1-3H3,(H,28,31)(H,29,30,32)/t15-,24+/m1/s1
InChIKeyUBLZBVQYPTUASM-MYYSRTQBSA-N
MW481.55 g/mol
LogP4.58
Rot. Bonds3

About 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

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 (PubChem CID 71204773) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71204773
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)C[C@H]2CCS1
InChIInChI=1S/C24H24FN5O3S/c1-23(2,3)33-22(32)29-21-30-24(11-15(24)8-9-34-21)17-10-16(5-6-18(17)25)28-20(31)19-7-4-14(12-26)13-27-19/h4-7,10,13,15H,8-9,11H2,1-3H3,(H,28,31)(H,29,30,32)/t15-,24+/m1/s1
InChIKeyUBLZBVQYPTUASM-MYYSRTQBSA-N
XLogP4.58
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
5-amino-N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 71202373
tert-butyl N-[(1S,7S)-1-[3-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]phenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 157213493
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-[(4aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67217181
N-[3-[(4aS,5S,8aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 45279684
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126557225
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53251674
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
N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118033381
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)C[C@H]2CCS1.
What is the InChIKey of 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?
The InChIKey is UBLZBVQYPTUASM-MYYSRTQBSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-23(2,3)33-22(32)29-21-30-24(11-15(24)8-9-34-21)17-10-16(5-6-18(17)25)28-20(31)19-7-4-14(12-26)13-27-19/h4-7,10,13,15H,8-9,11H2,1-3H3,(H,28,31)(H,29,30,32)/t15-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.55 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71204773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).