4-[4-[4-[3-[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]propyl]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

C58H70F2N12O3 — CID 176933874

IUPAC4-[4-[4-[3-[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]propyl]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
SMILESCOc1cc(N2CCN(CCCC3CCN(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
InChIInChI=1S/C58H70F2N12O3/c1-65(2)58(74)50-38-49-48(37-47(56(60)57(49)63-50)41-9-6-23-69(39-41)55(73)19-27-70-29-21-62-64-70)46-14-13-43(35-53(46)75-3)68-32-30-66(31-33-68)22-5-8-40-16-25-67(26-17-40)44-15-20-61-54(36-44)72-28-18-52-51(72)12-7-24-71(52)45-11-4-10-42(59)34-45/h4,9-11,13-15,20-21,29,34-38,40,51-52,63H,5-8,12,16-19,22-28,30-33,39H2,1-3H3/t51-,52-/m1/s1
InChIKeyBMLCXIJLFAUHMQ-YWSWRHJRSA-N
MW1021.27 g/mol
LogP8.58
Rot. Bonds15

About 4-[4-[4-[3-[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]propyl]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-[3-[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]propyl]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 176933874) has the molecular formula C58H70F2N12O3 and a molecular weight of 1021.27 g/mol. Its IUPAC name is 4-[4-[4-[3-[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]propyl]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 Name4-[4-[4-[3-[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]propyl]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 CID176933874
Molecular FormulaC58H70F2N12O3
Molecular Weight1021.27 g/mol
Exact Mass1020.57
IUPAC Name4-[4-[4-[3-[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]propyl]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
SMILESCOc1cc(N2CCN(CCCC3CCN(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
InChIInChI=1S/C58H70F2N12O3/c1-65(2)58(74)50-38-49-48(37-47(56(60)57(49)63-50)41-9-6-23-69(39-41)55(73)19-27-70-29-21-62-64-70)46-14-13-43(35-53(46)75-3)68-32-30-66(31-33-68)22-5-8-40-16-25-67(26-17-40)44-15-20-61-54(36-44)72-28-18-52-51(72)12-7-24-71(52)45-11-4-10-42(59)34-45/h4,9-11,13-15,20-21,29,34-38,40,51-52,63H,5-8,12,16-19,22-28,30-33,39H2,1-3H3/t51-,52-/m1/s1
InChIKeyBMLCXIJLFAUHMQ-YWSWRHJRSA-N
XLogP8.58
TPSA125.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.27
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[4-[3-[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]propyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[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]propyl]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-[3-[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]propyl]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 176933874) is 4-[4-[4-[3-[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]propyl]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-[3-[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]propyl]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-[3-[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]propyl]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(CCCC3CCN(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-[3-[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]propyl]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 BMLCXIJLFAUHMQ-YWSWRHJRSA-N. The full InChI is InChI=1S/C58H70F2N12O3/c1-65(2)58(74)50-38-49-48(37-47(56(60)57(49)63-50)41-9-6-23-69(39-41)55(73)19-27-70-29-21-62-64-70)46-14-13-43(35-53(46)75-3)68-32-30-66(31-33-68)22-5-8-40-16-25-67(26-17-40)44-15-20-61-54(36-44)72-28-18-52-51(72)12-7-24-71(52)45-11-4-10-42(59)34-45/h4,9-11,13-15,20-21,29,34-38,40,51-52,63H,5-8,12,16-19,22-28,30-33,39H2,1-3H3/t51-,52-/m1/s1.
What are the key properties of 4-[4-[4-[3-[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]propyl]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-[3-[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]propyl]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 1021.27 g/mol, XLogP of 8.58, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-[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]propyl]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 176933874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).