4-[4-[4-[2-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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

C59H72F2N12O4 — CID 176933007

About 4-[4-[4-[2-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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 176933007) has the molecular formula C59H72F2N12O4 and a molecular weight of 1051.30 g/mol. Its IUPAC name is 4-[4-[4-[2-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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: 176933007
• Molecular Formula: C59H72F2N12O4
• Molecular Weight: 1051.30 g/mol
• Exact Mass: 1050.58
• IUPAC Name: 4-[4-[4-[2-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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(CCOCC[C@H]3CN(c4cc(N5CCCCC5)ccn4)[C@@H]4CCCN(c5cccc(F)c5)[C@H]34)CC2)ccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N(C)C)cc12
• InChI: InChI=1S/C59H72F2N12O4/c1-66(2)59(75)51-38-50-49(37-48(56(61)57(50)64-51)41-10-8-23-70(39-41)55(74)17-25-71-26-20-63-65-71)47-15-14-44(35-53(47)76-3)69-29-27-67(28-30-69)31-33-77-32-18-42-40-73(54-36-45(16-19-62-54)68-21-5-4-6-22-68)52-13-9-24-72(58(42)52)46-12-7-11-43(60)34-46/h7,10-12,14-16,19-20,26,34-38,42,52,58,64H,4-6,8-9,13,17-18,21-25,27-33,39-40H2,1-3H3/t42-,52+,58+/m0/s1
• InChIKey: QGCPMTYFKRXLFC-OAMLAFHTSA-N
• XLogP: 8.21
• TPSA: 134.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.30
LogP ≤ 5	8.21
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-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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 176933007) is 4-[4-[4-[2-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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(CCOCC[C@H]3CN(c4cc(N5CCCCC5)ccn4)[C@@H]4CCCN(c5cccc(F)c5)[C@H]34)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-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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 QGCPMTYFKRXLFC-OAMLAFHTSA-N. The full InChI is InChI=1S/C59H72F2N12O4/c1-66(2)59(75)51-38-50-49(37-48(56(61)57(50)64-51)41-10-8-23-70(39-41)55(74)17-25-71-26-20-63-65-71)47-15-14-44(35-53(47)76-3)69-29-27-67(28-30-69)31-33-77-32-18-42-40-73(54-36-45(16-19-62-54)68-21-5-4-6-22-68)52-13-9-24-72(58(42)52)46-12-7-11-43(60)34-46/h7,10-12,14-16,19-20,26,34-38,42,52,58,64H,4-6,8-9,13,17-18,21-25,27-33,39-40H2,1-3H3/t42-,52+,58+/m0/s1.

What are the key properties of 4-[4-[4-[2-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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 1051.30 g/mol, XLogP of 8.21, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[2-[(3S,3aR,7aR)-4-(3-fluorophenyl)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-3-yl]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 176933007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).