1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C57H78N9O13P3S2 — CID 161193367

About 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 161193367) has the molecular formula C57H78N9O13P3S2 and a molecular weight of 1254.36 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

• Compound Name: 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• PubChem CID: 161193367
• Molecular Formula: C57H78N9O13P3S2
• Molecular Weight: 1254.36 g/mol
• Exact Mass: 1253.44
• IUPAC Name: 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• SMILES: CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.O=C(C#Cc1ccccc1)N1CC(CS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.O=C(O)C#Cc1ccccc1.O=S(=O)(CC1CNC1)NCc1ccnc2[nH]ccc12
• InChI: InChI=1S/C21H20N4O3S.C12H16N4O2S.C9H21O6P3.C9H6O2.C6H15N/c26-20(7-6-16-4-2-1-3-5-16)25-13-17(14-25)15-29(27,28)24-12-18-8-10-22-21-19(18)9-11-23-21;17-19(18,8-9-5-13-6-9)16-7-10-1-3-14-12-11(10)2-4-15-12;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-5,8-11,17,24H,12-15H2,(H,22,23);1-4,9,13,16H,5-8H2,(H,14,15);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3
• InChIKey: UUABYPWUYRLMKU-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 301.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1254.36
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The IUPAC name of 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 161193367) is 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

What is the SMILES notation for 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The canonical SMILES for 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.O=C(C#Cc1ccccc1)N1CC(CS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.O=C(O)C#Cc1ccccc1.O=S(=O)(CC1CNC1)NCc1ccnc2[nH]ccc12.

What is the InChIKey of 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The InChIKey is UUABYPWUYRLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S.C12H16N4O2S.C9H21O6P3.C9H6O2.C6H15N/c26-20(7-6-16-4-2-1-3-5-16)25-13-17(14-25)15-29(27,28)24-12-18-8-10-22-21-19(18)9-11-23-21;17-19(18,8-9-5-13-6-9)16-7-10-1-3-14-12-11(10)2-4-15-12;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-5,8-11,17,24H,12-15H2,(H,22,23);1-4,9,13,16H,5-8H2,(H,14,15);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3.

What are the key properties of 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1254.36 g/mol, XLogP of 9.02, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;1-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 161193367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).