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

C26H31FN8O4S — CID 146260638

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC[S@]2(=O)=NCCCCN12
InChIInChI=1S/C26H31FN8O4S/c1-25(2,3)39-24(37)33-23-34-26(4,11-14-40(38)30-12-5-6-13-35(23)40)21-18(27)8-10-20(31-21)32-22(36)19-9-7-17(15-28)16-29-19/h7-10,16H,5-6,11-14H2,1-4H3,(H,31,32,36)(H,33,34,37)/t26-,40-/m0/s1
InChIKeyPERNITXBENVTJG-YKPJRVAWSA-N
MW570.65 g/mol
LogP3.72
Rot. Bonds3

About 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

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 (PubChem CID 146260638) has the molecular formula C26H31FN8O4S and a molecular weight of 570.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID146260638
Molecular FormulaC26H31FN8O4S
Molecular Weight570.65 g/mol
Exact Mass570.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC[S@]2(=O)=NCCCCN12
InChIInChI=1S/C26H31FN8O4S/c1-25(2,3)39-24(37)33-23-34-26(4,11-14-40(38)30-12-5-6-13-35(23)40)21-18(27)8-10-20(31-21)32-22(36)19-9-7-17(15-28)16-29-19/h7-10,16H,5-6,11-14H2,1-4H3,(H,31,32,36)(H,33,34,37)/t26-,40-/m0/s1
InChIKeyPERNITXBENVTJG-YKPJRVAWSA-N
XLogP3.72
TPSA162.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(1S,10R)-10-(6-amino-3-fluoro-2-pyridinyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-yl]carbamate
CID 118687982
N-[6-[(1R,10S)-8-amino-10-(fluoromethyl)-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 135205776
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
N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126723414
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-[(1S,10S)-10-(2-fluorophenyl)-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.5.0]dodeca-1,8-dien-8-yl]benzamide
CID 126723521
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-[(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-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 140703582
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
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-[4-[6-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 123527465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CC[S@]2(=O)=NCCCCN12.
What is the InChIKey of 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?
The InChIKey is PERNITXBENVTJG-YKPJRVAWSA-N. The full InChI is InChI=1S/C26H31FN8O4S/c1-25(2,3)39-24(37)33-23-34-26(4,11-14-40(38)30-12-5-6-13-35(23)40)21-18(27)8-10-20(31-21)32-22(36)19-9-7-17(15-28)16-29-19/h7-10,16H,5-6,11-14H2,1-4H3,(H,31,32,36)(H,33,34,37)/t26-,40-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 570.65 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146260638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).