1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

C60H65N17O7 — CID 161129989

About 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (PubChem CID 161129989) has the molecular formula C60H65N17O7 and a molecular weight of 1136.29 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• PubChem CID: 161129989
• Molecular Formula: C60H65N17O7
• Molecular Weight: 1136.29 g/mol
• Exact Mass: 1135.53
• IUPAC Name: 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• SMILES: C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(CO)on3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nnc(C)o3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nnco3)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C21H23N5O3.C20H22N6O2.C19H20N6O2/c1-3-4-19(28)26-10-13(2)7-14(11-26)24-20-16-5-6-22-21(16)23-9-17(20)18-8-15(12-27)29-25-18;1-4-5-17(27)26-10-12(2)8-14(11-26)23-18-15-6-7-21-19(15)22-9-16(18)20-25-24-13(3)28-20;1-3-4-16(26)25-9-12(2)7-13(10-25)23-17-14-5-6-20-18(14)21-8-15(17)19-24-22-11-27-19/h1,5-6,8-9,13-14,27H,4,7,10-12H2,2H3,(H2,22,23,24);1,6-7,9,12,14H,5,8,10-11H2,2-3H3,(H2,21,22,23);1,5-6,8,11-13H,4,7,9-10H2,2H3,(H2,20,21,23)/t13-,14+;12-,14+;12-,13+/m000/s1
• InChIKey: UMBBTHWWUMXLLX-GCAVXYBMSA-N
• XLogP: 7.26
• TPSA: 307.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.29
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The IUPAC name of 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (CID 161129989) is 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one.

What is the SMILES notation for 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The canonical SMILES for 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(CO)on3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nnc(C)o3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nnco3)cnc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The InChIKey is UMBBTHWWUMXLLX-GCAVXYBMSA-N. The full InChI is InChI=1S/C21H23N5O3.C20H22N6O2.C19H20N6O2/c1-3-4-19(28)26-10-13(2)7-14(11-26)24-20-16-5-6-22-21(16)23-9-17(20)18-8-15(12-27)29-25-18;1-4-5-17(27)26-10-12(2)8-14(11-26)23-18-15-6-7-21-19(15)22-9-16(18)20-25-24-13(3)28-20;1-3-4-16(26)25-9-12(2)7-13(10-25)23-17-14-5-6-20-18(14)21-8-15(17)19-24-22-11-27-19/h1,5-6,8-9,13-14,27H,4,7,10-12H2,2H3,(H2,22,23,24);1,6-7,9,12,14H,5,8,10-11H2,2-3H3,(H2,21,22,23);1,5-6,8,11-13H,4,7,9-10H2,2H3,(H2,20,21,23)/t13-,14+;12-,14+;12-,13+/m000/s1.

What are the key properties of 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one has a molecular weight of 1136.29 g/mol, XLogP of 7.26, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 161129989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).