4-[4-[4-[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]methoxy]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

C58H70F2N12O4 — CID 176931885

About 4-[4-[4-[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]methoxy]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-[[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]methoxy]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 176931885) has the molecular formula C58H70F2N12O4 and a molecular weight of 1037.27 g/mol. Its IUPAC name is 4-[4-[4-[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]methoxy]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-[[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]methoxy]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: 176931885
• Molecular Formula: C58H70F2N12O4
• Molecular Weight: 1037.27 g/mol
• Exact Mass: 1036.56
• IUPAC Name: 4-[4-[4-[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]methoxy]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(CCOCC3CCN(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/C58H70F2N12O4/c1-65(2)58(74)50-37-49-48(36-47(56(60)57(49)63-50)41-7-5-20-69(38-41)55(73)17-24-70-26-19-62-64-70)46-12-11-43(34-53(46)75-3)68-29-27-66(28-30-68)31-32-76-39-40-14-22-67(23-15-40)44-13-18-61-54(35-44)72-25-16-52-51(72)10-6-21-71(52)45-9-4-8-42(59)33-45/h4,7-9,11-13,18-19,26,33-37,40,51-52,63H,5-6,10,14-17,20-25,27-32,38-39H2,1-3H3/t51-,52-/m1/s1
• InChIKey: GYMYUFVVBVBMKC-YWSWRHJRSA-N
• XLogP: 7.82
• TPSA: 134.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.27
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[[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]methoxy]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-[[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]methoxy]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 176931885) is 4-[4-[4-[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]methoxy]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-[[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]methoxy]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-[[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]methoxy]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(CCOCC3CCN(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-[[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]methoxy]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 GYMYUFVVBVBMKC-YWSWRHJRSA-N. The full InChI is InChI=1S/C58H70F2N12O4/c1-65(2)58(74)50-37-49-48(36-47(56(60)57(49)63-50)41-7-5-20-69(38-41)55(73)17-24-70-26-19-62-64-70)46-12-11-43(34-53(46)75-3)68-29-27-66(28-30-68)31-32-76-39-40-14-22-67(23-15-40)44-13-18-61-54(35-44)72-25-16-52-51(72)10-6-21-71(52)45-9-4-8-42(59)33-45/h4,7-9,11-13,18-19,26,33-37,40,51-52,63H,5-6,10,14-17,20-25,27-32,38-39H2,1-3H3/t51-,52-/m1/s1.

What are the key properties of 4-[4-[4-[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]methoxy]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-[[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]methoxy]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 1037.27 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[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]methoxy]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 176931885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).