N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine

C105H135Cl4FN22O15S4 — CID 162150704

About N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine

N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine (PubChem CID 162150704) has the molecular formula C105H135Cl4FN22O15S4 and a molecular weight of 2234.45 g/mol. Its IUPAC name is N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine.

Molecular Properties

• Compound Name: N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine
• PubChem CID: 162150704
• Molecular Formula: C105H135Cl4FN22O15S4
• Molecular Weight: 2234.45 g/mol
• Exact Mass: 2230.81
• IUPAC Name: N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine
• SMILES: CC1CC1CN(CC(=O)C1CC1)c1cc(-c2nnc([C@@](C)(N)Cc3ccccc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.COCCN(CC1CC1C)c1cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)c(Cl)c(N(C)SOOC)n1.COCCN(CC1CC1C)c1cc(-c2nnc(C(C)(N)Cc3cccc(F)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.COOSN(C)c1nc(NCC2CC2C)cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)c1Cl
• InChI: InChI=1S/C28H35ClN6O4S.C27H36ClN5O4S.C26H34ClFN6O4S.C24H30ClN5O3S/c1-17-12-20(17)15-35(16-22(36)19-10-11-19)23-13-21(24(29)25(31-23)34(3)40(4,37)38)26-32-33-27(39-26)28(2,30)14-18-8-6-5-7-9-18;1-18-13-20(18)17-33(11-12-34-4)23-14-21(24(28)25(31-23)32(3)38-37-35-5)26-30-16-22(36-26)27(2,29)15-19-9-7-6-8-10-19;1-16-11-18(16)15-34(9-10-37-4)21-13-20(22(27)23(30-21)33(3)39(5,35)36)24-31-32-25(38-24)26(2,29)14-17-7-6-8-19(28)12-17;1-15-10-17(15)13-27-20-11-18(21(25)22(29-20)30(3)34-33-31-4)23-28-14-19(32-23)24(2,26)12-16-8-6-5-7-9-16/h5-9,13,17,19-20H,10-12,14-16,30H2,1-4H3;6-10,14,16,18,20H,11-13,15,17,29H2,1-5H3;6-8,12-13,16,18H,9-11,14-15,29H2,1-5H3;5-9,11,14-15,17H,10,12-13,26H2,1-4H3,(H,27,29)/t17?,20?,28-;18?,20?,27-;;15?,17?,24-/m01.1/s1
• InChIKey: ZLDZQCSLQWPLBD-CLLXFHEKSA-N
• XLogP: 18.83
• TPSA: 460.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.45
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?

The IUPAC name of N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine (CID 162150704) is N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine.

What is the SMILES notation for N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?

The canonical SMILES for N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine is CC1CC1CN(CC(=O)C1CC1)c1cc(-c2nnc([C@@](C)(N)Cc3ccccc3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.COCCN(CC1CC1C)c1cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)c(Cl)c(N(C)SOOC)n1.COCCN(CC1CC1C)c1cc(-c2nnc(C(C)(N)Cc3cccc(F)c3)o2)c(Cl)c(N(C)S(C)(=O)=O)n1.COOSN(C)c1nc(NCC2CC2C)cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)c1Cl.

What is the InChIKey of N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?

The InChIKey is ZLDZQCSLQWPLBD-CLLXFHEKSA-N. The full InChI is InChI=1S/C28H35ClN6O4S.C27H36ClN5O4S.C26H34ClFN6O4S.C24H30ClN5O3S/c1-17-12-20(17)15-35(16-22(36)19-10-11-19)23-13-21(24(29)25(31-23)34(3)40(4,37)38)26-32-33-27(39-26)28(2,30)14-18-8-6-5-7-9-18;1-18-13-20(18)17-33(11-12-34-4)23-14-21(24(28)25(31-23)32(3)38-37-35-5)26-30-16-22(36-26)27(2,29)15-19-9-7-6-8-10-19;1-16-11-18(16)15-34(9-10-37-4)21-13-20(22(27)23(30-21)33(3)39(5,35)36)24-31-32-25(38-24)26(2,29)14-17-7-6-8-19(28)12-17;1-15-10-17(15)13-27-20-11-18(21(25)22(29-20)30(3)34-33-31-4)23-28-14-19(32-23)24(2,26)12-16-8-6-5-7-9-16/h5-9,13,17,19-20H,10-12,14-16,30H2,1-4H3;6-10,14,16,18,20H,11-13,15,17,29H2,1-5H3;6-8,12-13,16,18H,9-11,14-15,29H2,1-5H3;5-9,11,14-15,17H,10,12-13,26H2,1-4H3,(H,27,29)/t17?,20?,28-;18?,20?,27-;;15?,17?,24-/m01.1/s1.

What are the key properties of N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine?

N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine has a molecular weight of 2234.45 g/mol, XLogP of 18.83, 49 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-amino-1-(3-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;N-[4-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-chloro-6-[(2-cyclopropyl-2-oxoethyl)-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-6-N-(2-methoxyethyl)-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine;4-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3-oxazol-2-yl]-3-chloro-2-N-methyl-6-N-[(2-methylcyclopropyl)methyl]-2-N-methylperoxysulfanylpyridine-2,6-diamine is sourced from PubChem (CID 162150704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).