1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

C96H107N27O9 — CID 158308095

About 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (PubChem CID 158308095) has the molecular formula C96H107N27O9 and a molecular weight of 1783.09 g/mol. Its IUPAC name is 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-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-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• PubChem CID: 158308095
• Molecular Formula: C96H107N27O9
• Molecular Weight: 1783.09 g/mol
• Exact Mass: 1781.87
• IUPAC Name: 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• SMILES: C#CCC(=O)N1CCC[C@@H](Nc2c(-c3cc(C)[nH]n3)cnc3[nH]ccc23)C1.C#CCC(=O)N1CCC[C@@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@H](Nc2c(-c3nc(C(=O)NC)co3)cnc3[nH]ccc23)CC[C@@H]1C.CCC(=O)N1C[C@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CC[C@@H]1C.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#C)C1
• InChI: InChI=1S/C21H26N6O3.C20H22N6O.C19H23N5O2.C19H19N5O2.C17H17N5O/c1-4-17(28)27-10-13(6-5-12(27)2)25-18-14-7-8-23-19(14)24-9-15(18)21-26-16(11-30-21)20(29)22-3;1-3-5-18(27)26-9-4-6-14(12-26)23-19-15-7-8-21-20(15)22-11-16(19)17-10-13(2)24-25-17;1-3-16(25)24-11-13(5-4-12(24)2)23-17-14-6-7-20-18(14)22-10-15(17)19-21-8-9-26-19;1-2-4-16(25)24-9-3-5-13(12-24)23-17-14-6-7-20-18(14)22-11-15(17)19-21-8-10-26-19;1-3-5-15(23)22-9-4-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18-2/h7-9,11-13H,4-6,10H2,1-3H3,(H,22,29)(H2,23,24,25);1,7-8,10-11,14H,4-6,9,12H2,2H3,(H,24,25)(H2,21,22,23);6-10,12-13H,3-5,11H2,1-2H3,(H2,20,22,23);1,6-8,10-11,13H,3-5,9,12H2,(H2,20,22,23);1,7-8,10,12H,4-6,9,11H2,(H2,19,20,21)/t12-,13+;14-;12-,13+;13-;12-/m01011/s1
• InChIKey: GNIMKJFJRMBKOV-ZLROUMCASA-N
• XLogP: 14.07
• TPSA: 445.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1783.09
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-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-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (CID 158308095) is 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-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-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-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-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is C#CCC(=O)N1CCC[C@@H](Nc2c(-c3cc(C)[nH]n3)cnc3[nH]ccc23)C1.C#CCC(=O)N1CCC[C@@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@H](Nc2c(-c3nc(C(=O)NC)co3)cnc3[nH]ccc23)CC[C@@H]1C.CCC(=O)N1C[C@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CC[C@@H]1C.[C-]#[N+]c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CC#C)C1.

What is the InChIKey of 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The InChIKey is GNIMKJFJRMBKOV-ZLROUMCASA-N. The full InChI is InChI=1S/C21H26N6O3.C20H22N6O.C19H23N5O2.C19H19N5O2.C17H17N5O/c1-4-17(28)27-10-13(6-5-12(27)2)25-18-14-7-8-23-19(14)24-9-15(18)21-26-16(11-30-21)20(29)22-3;1-3-5-18(27)26-9-4-6-14(12-26)23-19-15-7-8-21-20(15)22-11-16(19)17-10-13(2)24-25-17;1-3-16(25)24-11-13(5-4-12(24)2)23-17-14-6-7-20-18(14)22-10-15(17)19-21-8-9-26-19;1-2-4-16(25)24-9-3-5-13(12-24)23-17-14-6-7-20-18(14)22-11-15(17)19-21-8-10-26-19;1-3-5-15(23)22-9-4-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18-2/h7-9,11-13H,4-6,10H2,1-3H3,(H,22,29)(H2,23,24,25);1,7-8,10-11,14H,4-6,9,12H2,2H3,(H,24,25)(H2,21,22,23);6-10,12-13H,3-5,11H2,1-2H3,(H2,20,22,23);1,6-8,10-11,13H,3-5,9,12H2,(H2,20,22,23);1,7-8,10,12H,4-6,9,11H2,(H2,19,20,21)/t12-,13+;14-;12-,13+;13-;12-/m01011/s1.

What are the key properties of 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one has a molecular weight of 1783.09 g/mol, XLogP of 14.07, 20 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one;N-methyl-2-[4-[[(3R,6S)-6-methyl-1-propanoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide;1-[(2S,5R)-2-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[5-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 158308095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).