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

C25H29ClF2N6O4S — CID 121278587

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ncc(F)cc3Cl)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C
InChIInChI=1S/C25H29ClF2N6O4S/c1-23(2,3)38-22(36)33-21-24(4,5)39(37)16(9-10-30-39)25(6,34-21)19-15(28)7-8-17(31-19)32-20(35)18-14(26)11-13(27)12-29-18/h7-8,11-12,16H,9-10H2,1-6H3,(H,31,32,35)(H,33,34,36)/t16-,25-,39+/m0/s1
InChIKeyJDXXSLXTMVJALD-HVGYQPFTSA-N
MW583.06 g/mol
LogP4.83
Rot. Bonds3

About 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

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 (PubChem CID 121278587) has the molecular formula C25H29ClF2N6O4S and a molecular weight of 583.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID121278587
Molecular FormulaC25H29ClF2N6O4S
Molecular Weight583.06 g/mol
Exact Mass582.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ncc(F)cc3Cl)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C
InChIInChI=1S/C25H29ClF2N6O4S/c1-23(2,3)38-22(36)33-21-24(4,5)39(37)16(9-10-30-39)25(6,34-21)19-15(28)7-8-17(31-19)32-20(35)18-14(26)11-13(27)12-29-18/h7-8,11-12,16H,9-10H2,1-6H3,(H,31,32,35)(H,33,34,36)/t16-,25-,39+/m0/s1
InChIKeyJDXXSLXTMVJALD-HVGYQPFTSA-N
XLogP4.83
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.06
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ncc(F)cc3Cl)ccc2F)[C@@H]2CCN=[S@]2(=O)C1(C)C.
What is the InChIKey of 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?
The InChIKey is JDXXSLXTMVJALD-HVGYQPFTSA-N. The full InChI is InChI=1S/C25H29ClF2N6O4S/c1-23(2,3)38-22(36)33-21-24(4,5)39(37)16(9-10-30-39)25(6,34-21)19-15(28)7-8-17(31-19)32-20(35)18-14(26)11-13(27)12-29-18/h7-8,11-12,16H,9-10H2,1-6H3,(H,31,32,35)(H,33,34,36)/t16-,25-,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.06 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121278587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).