1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

C81H92FN21O6S2 — CID 158985167

About 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (PubChem CID 158985167) has the molecular formula C81H92FN21O6S2 and a molecular weight of 1538.90 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-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)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• PubChem CID: 158985167
• Molecular Formula: C81H92FN21O6S2
• Molecular Weight: 1538.90 g/mol
• Exact Mass: 1537.70
• IUPAC Name: 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-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(-c3ncc(C)o3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nncs3)cnc3[nH]ccc23)C1.CCC(=O)N1CCC[C@@H](Nc2c(-c3ncc(C(C)=O)o3)cnc3[nH]ccc23)C1.C[C@H]1C[C@@H](Nc2c(-c3nccs3)cnc3[nH]ccc23)CN(CC2CC2(C)F)C1
• InChI: InChI=1S/C21H26FN5S.C21H23N5O2.C20H23N5O3.C19H20N6OS/c1-13-7-15(12-27(10-13)11-14-8-21(14,2)22)26-18-16-3-4-23-19(16)25-9-17(18)20-24-5-6-28-20;1-4-5-18(27)26-11-13(2)8-15(12-26)25-19-16-6-7-22-20(16)23-10-17(19)21-24-9-14(3)28-21;1-3-17(27)25-8-4-5-13(11-25)24-18-14-6-7-21-19(14)22-9-15(18)20-23-10-16(28-20)12(2)26;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/h3-6,9,13-15H,7-8,10-12H2,1-2H3,(H2,23,25,26);1,6-7,9-10,13,15H,5,8,11-12H2,2-3H3,(H2,22,23,25);6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,21,22,24);1,5-6,8,11-13H,4,7,9-10H2,2H3,(H2,20,21,23)/t13-,14?,15+,21?;13-,15+;13-;12-,13+/m0010/s1
• InChIKey: JPMFXEVQVAPJRG-IKZDOXRBSA-N
• XLogP: 13.74
• TPSA: 334.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.90
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-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)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (CID 158985167) is 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-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)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-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)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-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(-c3ncc(C)o3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nncs3)cnc3[nH]ccc23)C1.CCC(=O)N1CCC[C@@H](Nc2c(-c3ncc(C(C)=O)o3)cnc3[nH]ccc23)C1.C[C@H]1C[C@@H](Nc2c(-c3nccs3)cnc3[nH]ccc23)CN(CC2CC2(C)F)C1.

What is the InChIKey of 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The InChIKey is JPMFXEVQVAPJRG-IKZDOXRBSA-N. The full InChI is InChI=1S/C21H26FN5S.C21H23N5O2.C20H23N5O3.C19H20N6OS/c1-13-7-15(12-27(10-13)11-14-8-21(14,2)22)26-18-16-3-4-23-19(16)25-9-17(18)20-24-5-6-28-20;1-4-5-18(27)26-11-13(2)8-15(12-26)25-19-16-6-7-22-20(16)23-10-17(19)21-24-9-14(3)28-21;1-3-17(27)25-8-4-5-13(11-25)24-18-14-6-7-21-19(14)22-9-15(18)20-23-10-16(28-20)12(2)26;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/h3-6,9,13-15H,7-8,10-12H2,1-2H3,(H2,23,25,26);1,6-7,9-10,13,15H,5,8,11-12H2,2-3H3,(H2,22,23,25);6-7,9-10,13H,3-5,8,11H2,1-2H3,(H2,21,22,24);1,5-6,8,11-13H,4,7,9-10H2,2H3,(H2,20,21,23)/t13-,14?,15+,21?;13-,15+;13-;12-,13+/m0010/s1.

What are the key properties of 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one has a molecular weight of 1538.90 g/mol, XLogP of 13.74, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;N-[(3R,5S)-1-[(2-fluoro-2-methylcyclopropyl)methyl]-5-methylpiperidin-3-yl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-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-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 158985167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).