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

C60H74F2N12O5 — CID 176931767

About 4-[4-[4-[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]methoxy]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-[[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]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 176931767) has the molecular formula C60H74F2N12O5 and a molecular weight of 1081.33 g/mol. Its IUPAC name is 4-[4-[4-[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]methoxy]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-[[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]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: 176931767
• Molecular Formula: C60H74F2N12O5
• Molecular Weight: 1081.33 g/mol
• Exact Mass: 1080.59
• IUPAC Name: 4-[4-[4-[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]methoxy]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(CCOCCOCC3CCN(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/C60H74F2N12O5/c1-67(2)60(76)52-39-51-50(38-49(58(62)59(51)65-52)43-7-5-20-71(40-43)57(75)17-24-72-26-19-64-66-72)48-12-11-45(36-55(48)77-3)70-29-27-68(28-30-70)31-32-78-33-34-79-41-42-14-22-69(23-15-42)46-13-18-63-56(37-46)74-25-16-54-53(74)10-6-21-73(54)47-9-4-8-44(61)35-47/h4,7-9,11-13,18-19,26,35-39,42,53-54,65H,5-6,10,14-17,20-25,27-34,40-41H2,1-3H3/t53-,54-/m1/s1
• InChIKey: VTWHTGSAUVWWMZ-RDTHBMROSA-N
• XLogP: 7.84
• TPSA: 143.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.33
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[[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]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-[[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]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 176931767) is 4-[4-[4-[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]methoxy]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-[[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]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-[[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]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(CCOCCOCC3CCN(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-[[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]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 VTWHTGSAUVWWMZ-RDTHBMROSA-N. The full InChI is InChI=1S/C60H74F2N12O5/c1-67(2)60(76)52-39-51-50(38-49(58(62)59(51)65-52)43-7-5-20-71(40-43)57(75)17-24-72-26-19-64-66-72)48-12-11-45(36-55(48)77-3)70-29-27-68(28-30-70)31-32-78-33-34-79-41-42-14-22-69(23-15-42)46-13-18-63-56(37-46)74-25-16-54-53(74)10-6-21-73(54)47-9-4-8-44(61)35-47/h4,7-9,11-13,18-19,26,35-39,42,53-54,65H,5-6,10,14-17,20-25,27-34,40-41H2,1-3H3/t53-,54-/m1/s1.

What are the key properties of 4-[4-[4-[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]methoxy]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-[[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]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 1081.33 g/mol, XLogP of 7.84, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[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]methoxy]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 176931767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).