5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine

C97H102Br2Cl3N17O11 — CID 158361452

About 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine

5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine (PubChem CID 158361452) has the molecular formula C97H102Br2Cl3N17O11 and a molecular weight of 1948.16 g/mol. Its IUPAC name is 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine
• PubChem CID: 158361452
• Molecular Formula: C97H102Br2Cl3N17O11
• Molecular Weight: 1948.16 g/mol
• Exact Mass: 1943.54
• IUPAC Name: 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine
• SMILES: CN[C@H]1C[C@@H](C)N(c2nc3cc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN(C)C(CO)CO)cc5Cl)c4C)ccc3o2)C1.C[C@@H]1C[C@H](N)CN1.C[C@@H]1C[C@H](N)CN1c1nc2cc(Br)ccc2o1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2oc(N3C[C@@H](N)C[C@H]3C)nc2c1.Clc1nc2cc(Br)ccc2o1
• InChI: InChI=1S/C39H43ClN6O5.C34H30ClN5O4.C12H14BrN3O.C7H3BrClNO.C5H12N2/c1-24-10-31(42-3)19-46(24)39-44-35-13-28(8-9-36(35)51-39)33-7-5-6-29(25(33)2)23-50-38-14-37(49-22-27-11-26(15-41)16-43-17-27)30(12-34(38)40)18-45(4)32(20-47)21-48;1-20-8-27(37)16-40(20)34-39-30-11-24(6-7-31(30)44-34)28-5-3-4-25(21(28)2)19-43-33-12-32(26(17-41)10-29(33)35)42-18-23-9-22(13-36)14-38-15-23;1-7-4-9(14)6-16(7)12-15-10-5-8(13)2-3-11(10)17-12;8-4-1-2-6-5(3-4)10-7(9)11-6;1-4-2-5(6)3-7-4/h5-9,11-14,16-17,24,31-32,42,47-48H,10,18-23H2,1-4H3;3-7,9-12,14-15,17,20,27H,8,16,18-19,37H2,1-2H3;2-3,5,7,9H,4,6,14H2,1H3;1-3H;4-5,7H,2-3,6H2,1H3/t24-,31+;20-,27+;7-,9+;;4-,5+/m111.1/s1
• InChIKey: GTNBKCAPAPTSQK-CANKNVTGSA-N
• XLogP: 17.93
• TPSA: 387.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.16
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine?

The IUPAC name of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine (CID 158361452) is 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine.

What is the SMILES notation for 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine?

The canonical SMILES for 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine is CN[C@H]1C[C@@H](C)N(c2nc3cc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CN(C)C(CO)CO)cc5Cl)c4C)ccc3o2)C1.C[C@@H]1C[C@H](N)CN1.C[C@@H]1C[C@H](N)CN1c1nc2cc(Br)ccc2o1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2oc(N3C[C@@H](N)C[C@H]3C)nc2c1.Clc1nc2cc(Br)ccc2o1.

What is the InChIKey of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine?

The InChIKey is GTNBKCAPAPTSQK-CANKNVTGSA-N. The full InChI is InChI=1S/C39H43ClN6O5.C34H30ClN5O4.C12H14BrN3O.C7H3BrClNO.C5H12N2/c1-24-10-31(42-3)19-46(24)39-44-35-13-28(8-9-36(35)51-39)33-7-5-6-29(25(33)2)23-50-38-14-37(49-22-27-11-26(15-41)16-43-17-27)30(12-34(38)40)18-45(4)32(20-47)21-48;1-20-8-27(37)16-40(20)34-39-30-11-24(6-7-31(30)44-34)28-5-3-4-25(21(28)2)19-43-33-12-32(26(17-41)10-29(33)35)42-18-23-9-22(13-36)14-38-15-23;1-7-4-9(14)6-16(7)12-15-10-5-8(13)2-3-11(10)17-12;8-4-1-2-6-5(3-4)10-7(9)11-6;1-4-2-5(6)3-7-4/h5-9,11-14,16-17,24,31-32,42,47-48H,10,18-23H2,1-4H3;3-7,9-12,14-15,17,20,27H,8,16,18-19,37H2,1-2H3;2-3,5,7,9H,4,6,14H2,1H3;1-3H;4-5,7H,2-3,6H2,1H3/t24-,31+;20-,27+;7-,9+;;4-,5+/m111.1/s1.

What are the key properties of 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine?

5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine has a molecular weight of 1948.16 g/mol, XLogP of 17.93, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-1-(5-bromo-1,3-benzoxazol-2-yl)-5-methylpyrrolidin-3-amine;5-bromo-2-chloro-1,3-benzoxazole;5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;(3S,5R)-5-methylpyrrolidin-3-amine is sourced from PubChem (CID 158361452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).