1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C64H86Cl2F2N12O12S2 — CID 166967911

About 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 166967911) has the molecular formula C64H86Cl2F2N12O12S2 and a molecular weight of 1388.50 g/mol. Its IUPAC name is 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 166967911
• Molecular Formula: C64H86Cl2F2N12O12S2
• Molecular Weight: 1388.50 g/mol
• Exact Mass: 1386.53
• IUPAC Name: 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN(C)[C@@H]1CCCN(C2Cc3c(C#N)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(O[C@H]4c5cc(Cl)cc(C#N)c5C[C@@H]4N4CCC[C@@H](N(C)C)C4)c(F)c3)cc2F)C1
• InChI: InChI=1S/C64H86Cl2F2N12O12S2/c1-77(2)47-9-7-21-79(41-47)57-37-51-43(39-69)31-45(65)33-53(51)61(57)91-59-13-11-49(35-55(59)67)93(83,84)75-19-25-89-29-27-87-23-17-73-63(81)71-15-5-6-16-72-64(82)74-18-24-88-28-30-90-26-20-76-94(85,86)50-12-14-60(56(68)36-50)92-62-54-34-46(66)32-44(40-70)52(54)38-58(62)80-22-8-10-48(42-80)78(3)4/h11-14,31-36,47-48,57-58,61-62,75-76H,5-10,15-30,37-38,41-42H2,1-4H3,(H2,71,73,81)(H2,72,74,82)/t47-,48-,57+,58?,61+,62+/m1/s1
• InChIKey: LQNXJLVVCAHTGE-DTVUJFACSA-N
• XLogP: 5.86
• TPSA: 290.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1388.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 166967911) is 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN(C)[C@@H]1CCCN(C2Cc3c(C#N)cc(Cl)cc3[C@@H]2Oc2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(O[C@H]4c5cc(Cl)cc(C#N)c5C[C@@H]4N4CCC[C@@H](N(C)C)C4)c(F)c3)cc2F)C1.

What is the InChIKey of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is LQNXJLVVCAHTGE-DTVUJFACSA-N. The full InChI is InChI=1S/C64H86Cl2F2N12O12S2/c1-77(2)47-9-7-21-79(41-47)57-37-51-43(39-69)31-45(65)33-53(51)61(57)91-59-13-11-49(35-55(59)67)93(83,84)75-19-25-89-29-27-87-23-17-73-63(81)71-15-5-6-16-72-64(82)74-18-24-88-28-30-90-26-20-76-94(85,86)50-12-14-60(56(68)36-50)92-62-54-34-46(66)32-44(40-70)52(54)38-58(62)80-22-8-10-48(42-80)78(3)4/h11-14,31-36,47-48,57-58,61-62,75-76H,5-10,15-30,37-38,41-42H2,1-4H3,(H2,71,73,81)(H2,72,74,82)/t47-,48-,57+,58?,61+,62+/m1/s1.

What are the key properties of 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1388.50 g/mol, XLogP of 5.86, 35 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1S)-6-chloro-4-cyano-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 166967911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).