1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C65H78F2N11O11P3 — CID 158233632

About 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 158233632) has the molecular formula C65H78F2N11O11P3 and a molecular weight of 1320.32 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• PubChem CID: 158233632
• Molecular Formula: C65H78F2N11O11P3
• Molecular Weight: 1320.32 g/mol
• Exact Mass: 1319.51
• IUPAC Name: 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;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.Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(F)c23)c1.O=C(C#Cc1ccccc1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(F)c23)c1.O=C(O)C#Cc1ccccc1
• InChI: InChI=1S/C25H20FN5O2.C16H16FN5O.C9H21O6P3.C9H6O2.C6H15N/c26-21-16-28-24-23(21)19(11-12-27-24)15-30-25(33)29-14-18-7-4-8-20(13-18)31-22(32)10-9-17-5-2-1-3-6-17;17-13-9-20-15-14(13)11(4-5-19-15)8-22-16(23)21-7-10-2-1-3-12(18)6-10;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/h1-8,11-13,16H,14-15H2,(H,27,28)(H,31,32)(H2,29,30,33);1-6,9H,7-8,18H2,(H,19,20)(H2,21,22,23);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3
• InChIKey: GEROVUVWSHUOFW-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 314.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1320.32
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The IUPAC name of 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 158233632) is 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;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.Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(F)c23)c1.O=C(C#Cc1ccccc1)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(F)c23)c1.O=C(O)C#Cc1ccccc1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The InChIKey is GEROVUVWSHUOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2.C16H16FN5O.C9H21O6P3.C9H6O2.C6H15N/c26-21-16-28-24-23(21)19(11-12-27-24)15-30-25(33)29-14-18-7-4-8-20(13-18)31-22(32)10-9-17-5-2-1-3-6-17;17-13-9-20-15-14(13)11(4-5-19-15)8-22-16(23)21-7-10-2-1-3-12(18)6-10;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/h1-8,11-13,16H,14-15H2,(H,27,28)(H,31,32)(H2,29,30,33);1-6,9H,7-8,18H2,(H,19,20)(H2,21,22,23);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3.

What are the key properties of 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1320.32 g/mol, XLogP of 13.31, 18 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;N,N-diethylethanamine;N-[3-[[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 158233632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).