tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane

C114H145Cl2F7N10O22S3 — CID 159604349

About tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane

tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane (PubChem CID 159604349) has the molecular formula C114H145Cl2F7N10O22S3 and a molecular weight of 2307.55 g/mol. Its IUPAC name is tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane
• PubChem CID: 159604349
• Molecular Formula: C114H145Cl2F7N10O22S3
• Molecular Weight: 2307.55 g/mol
• Exact Mass: 2304.90
• IUPAC Name: tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane
• SMILES: C.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](C)(O)CN)nc(-c3ccc(Cl)cc3)c21.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CCC(=O)c3ccc(OC4CC4)c(OC4CC4)c3)C(F)(F)F)nc(-c3ccc(F)cc3)c21.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CCC(=O)c3ccc(OC4CC4)c(OC4CC4)c3)C(F)(F)F)nc(Cl)c21.O=C(O)c1ccc(OC2CC2)c(OC2CC2)c1
• InChI: InChI=1S/C40H47F4N3O7S.C34H43ClF3N3O7S.C26H37ClN4O4S.C13H14O4.CH4/c1-36(2,3)54-35(49)47-22-38(7,46-55(51)37(4,5)6)28-21-32(45-33(34(28)47)23-8-11-25(41)12-9-23)39(50,40(42,43)44)19-18-29(48)24-10-17-30(52-26-13-14-26)31(20-24)53-27-15-16-27;1-30(2,3)48-29(43)41-18-32(7,40-49(45)31(4,5)6)22-17-26(39-28(35)27(22)41)33(44,34(36,37)38)15-14-23(42)19-8-13-24(46-20-9-10-20)25(16-19)47-21-11-12-21;1-23(2,3)35-22(32)31-15-25(7,30-36(34)24(4,5)6)18-13-19(26(8,33)14-28)29-20(21(18)31)16-9-11-17(27)12-10-16;14-13(15)8-1-6-11(16-9-2-3-9)12(7-8)17-10-4-5-10;/h8-12,17,20-21,26-27,46,50H,13-16,18-19,22H2,1-7H3;8,13,16-17,20-21,40,44H,9-12,14-15,18H2,1-7H3;9-13,30,33H,14-15,28H2,1-8H3;1,6-7,9-10H,2-5H2,(H,14,15);1H4/t38-,39-,55?;32-,33-,49?;25-,26-,36?;;/m111../s1
• InChIKey: MLWRVSOIARRMKB-CWYVDUNFSA-N
• XLogP: 23.35
• TPSA: 428.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2307.55
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane?

The IUPAC name of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane (CID 159604349) is tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane.

What is the SMILES notation for tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane?

The canonical SMILES for tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane is C.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](C)(O)CN)nc(-c3ccc(Cl)cc3)c21.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CCC(=O)c3ccc(OC4CC4)c(OC4CC4)c3)C(F)(F)F)nc(-c3ccc(F)cc3)c21.CC(C)(C)OC(=O)N1C[C@@](C)(NS(=O)C(C)(C)C)c2cc([C@](O)(CCC(=O)c3ccc(OC4CC4)c(OC4CC4)c3)C(F)(F)F)nc(Cl)c21.O=C(O)c1ccc(OC2CC2)c(OC2CC2)c1.

What is the InChIKey of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane?

The InChIKey is MLWRVSOIARRMKB-CWYVDUNFSA-N. The full InChI is InChI=1S/C40H47F4N3O7S.C34H43ClF3N3O7S.C26H37ClN4O4S.C13H14O4.CH4/c1-36(2,3)54-35(49)47-22-38(7,46-55(51)37(4,5)6)28-21-32(45-33(34(28)47)23-8-11-25(41)12-9-23)39(50,40(42,43)44)19-18-29(48)24-10-17-30(52-26-13-14-26)31(20-24)53-27-15-16-27;1-30(2,3)48-29(43)41-18-32(7,40-49(45)31(4,5)6)22-17-26(39-28(35)27(22)41)33(44,34(36,37)38)15-14-23(42)19-8-13-24(46-20-9-10-20)25(16-19)47-21-11-12-21;1-23(2,3)35-22(32)31-15-25(7,30-36(34)24(4,5)6)18-13-19(26(8,33)14-28)29-20(21(18)31)16-9-11-17(27)12-10-16;14-13(15)8-1-6-11(16-9-2-3-9)12(7-8)17-10-4-5-10;/h8-12,17,20-21,26-27,46,50H,13-16,18-19,22H2,1-7H3;8,13,16-17,20-21,40,44H,9-12,14-15,18H2,1-7H3;9-13,30,33H,14-15,28H2,1-8H3;1,6-7,9-10H,2-5H2,(H,14,15);1H4/t38-,39-,55?;32-,33-,49?;25-,26-,36?;;/m111../s1.

What are the key properties of tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane?

tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane has a molecular weight of 2307.55 g/mol, XLogP of 23.35, 33 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-5-[(2R)-1-amino-2-hydroxypropan-2-yl]-3-(tert-butylsulfinylamino)-7-(4-chlorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-7-chloro-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (3S)-3-(tert-butylsulfinylamino)-5-[(2R)-5-(3,4-dicyclopropyloxyphenyl)-1,1,1-trifluoro-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,4-dicyclopropyloxybenzoic acid;methane is sourced from PubChem (CID 159604349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).