tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C27H29ClFN5O4S — CID 168785729

IUPACtert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCSc1nc2c(F)c(Cl)ncc2c2c1cc(C1CC[C@H]3COC(=O)N13)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H29ClFN5O4S/c1-27(2,3)38-25(35)32-10-12-7-18(32)21(12)34-17(16-6-5-13-11-37-26(36)33(13)16)8-14-22(34)15-9-30-23(28)19(29)20(15)31-24(14)39-4/h8-9,12-13,16,18,21H,5-7,10-11H2,1-4H3/t12-,13+,16?,18-,21+/m1/s1
InChIKeyIHNMYCXKMSBGFM-HYCBRTSQSA-N
MW574.08 g/mol
LogP5.93
Rot. Bonds3

About tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 168785729) has the molecular formula C27H29ClFN5O4S and a molecular weight of 574.08 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID168785729
Molecular FormulaC27H29ClFN5O4S
Molecular Weight574.08 g/mol
Exact Mass573.16
IUPAC Nametert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCSc1nc2c(F)c(Cl)ncc2c2c1cc(C1CC[C@H]3COC(=O)N13)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H29ClFN5O4S/c1-27(2,3)38-25(35)32-10-12-7-18(32)21(12)34-17(16-6-5-13-11-37-26(36)33(13)16)8-14-22(34)15-9-30-23(28)19(29)20(15)31-24(14)39-4/h8-9,12-13,16,18,21H,5-7,10-11H2,1-4H3/t12-,13+,16?,18-,21+/m1/s1
InChIKeyIHNMYCXKMSBGFM-HYCBRTSQSA-N
XLogP5.93
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-2-[(2R,4S)-1-methoxycarbonyl-4-pyridin-2-yloxypyrrolidin-2-yl]-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 171404695
CID 174064316
CID 174064316
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl 5-[7-bromo-4-chloro-8-(2-cyanoethyl)-6-fluoro-2-(3-methoxy-3-oxopropyl)imidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 162207798
(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 174219924
tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 167294782
methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate
CID 174067765
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 5-[7-bromo-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-2-[(dimethylamino)methyl]-6-fluoroimidazo[4,5-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175821939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 168785729) is tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CSc1nc2c(F)c(Cl)ncc2c2c1cc(C1CC[C@H]3COC(=O)N13)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is IHNMYCXKMSBGFM-HYCBRTSQSA-N. The full InChI is InChI=1S/C27H29ClFN5O4S/c1-27(2,3)38-25(35)32-10-12-7-18(32)21(12)34-17(16-6-5-13-11-37-26(36)33(13)16)8-14-22(34)15-9-30-23(28)19(29)20(15)31-24(14)39-4/h8-9,12-13,16,18,21H,5-7,10-11H2,1-4H3/t12-,13+,16?,18-,21+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 574.08 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-[2-[(7aS)-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-7-chloro-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 168785729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).