4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C63H80F2N12O6 — CID 176933460

About 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176933460) has the molecular formula C63H80F2N12O6 and a molecular weight of 1139.41 g/mol. Its IUPAC name is 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176933460
• Molecular Formula: C63H80F2N12O6
• Molecular Weight: 1139.41 g/mol
• Exact Mass: 1138.63
• IUPAC Name: 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: COc1cc(N2CCN(CCOCCOCCOCCC3CCN(c4ccnc(N5CC[C@@H]6[C@H]5CCCN6c5cccc(F)c5)c4)CC3)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
• InChI: InChI=1S/C63H80F2N12O6/c1-70(2)63(79)55-43-54-53(42-52(61(65)62(54)68-55)46-7-5-21-74(44-46)60(78)17-25-75-27-20-67-69-75)51-12-11-48(40-58(51)80-3)73-30-28-71(29-31-73)32-34-82-36-38-83-37-35-81-33-18-45-14-23-72(24-15-45)49-13-19-66-59(41-49)77-26-16-57-56(77)10-6-22-76(57)50-9-4-8-47(64)39-50/h4,7-9,11-13,19-20,27,39-43,45,56-57,68H,5-6,10,14-18,21-26,28-38,44H2,1-3H3/t56-,57-/m1/s1
• InChIKey: RPVDRCVXDAQTLX-WRZFLEQSSA-N
• XLogP: 8.24
• TPSA: 153.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.41
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176933460) is 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is COc1cc(N2CCN(CCOCCOCCOCCC3CCN(c4ccnc(N5CC[C@@H]6[C@H]5CCCN6c5cccc(F)c5)c4)CC3)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12.

What is the InChIKey of 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The InChIKey is RPVDRCVXDAQTLX-WRZFLEQSSA-N. The full InChI is InChI=1S/C63H80F2N12O6/c1-70(2)63(79)55-43-54-53(42-52(61(65)62(54)68-55)46-7-5-21-74(44-46)60(78)17-25-75-27-20-67-69-75)51-12-11-48(40-58(51)80-3)73-30-28-71(29-31-73)32-34-82-36-38-83-37-35-81-33-18-45-14-23-72(24-15-45)49-13-19-66-59(41-49)77-26-16-57-56(77)10-6-22-76(57)50-9-4-8-47(64)39-50/h4,7-9,11-13,19-20,27,39-43,45,56-57,68H,5-6,10,14-18,21-26,28-38,44H2,1-3H3/t56-,57-/m1/s1.

What are the key properties of 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 1139.41 g/mol, XLogP of 8.24, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[2-[2-[2-[1-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-4-yl]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyphenyl]-7-fluoro-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176933460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).