5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile

C38H40F3N7O3 — CID 152928143

IUPAC5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESCO[C@@](C(=O)N1Cc2nc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)ccc2[C@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H40F3N7O3/c1-25-21-47(33-13-11-27(20-42)35-31(33)10-7-15-43-35)23-29(51-25)22-45-16-18-46(19-17-45)34-14-12-30-26(2)48(24-32(30)44-34)36(49)37(50-3,38(39,40)41)28-8-5-4-6-9-28/h4-15,25-26,29H,16-19,21-24H2,1-3H3/t25-,26-,29+,37-/m1/s1
InChIKeyUKKLGBUCYVFKOD-BFCZFNDCSA-N
MW699.78 g/mol
LogP5.42
Rot. Bonds7

About 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 152928143) has the molecular formula C38H40F3N7O3 and a molecular weight of 699.78 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID152928143
Molecular FormulaC38H40F3N7O3
Molecular Weight699.78 g/mol
Exact Mass699.31
IUPAC Name5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESCO[C@@](C(=O)N1Cc2nc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)ccc2[C@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H40F3N7O3/c1-25-21-47(33-13-11-27(20-42)35-31(33)10-7-15-43-35)23-29(51-25)22-45-16-18-46(19-17-45)34-14-12-30-26(2)48(24-32(30)44-34)36(49)37(50-3,38(39,40)41)28-8-5-4-6-9-28/h4-15,25-26,29H,16-19,21-24H2,1-3H3/t25-,26-,29+,37-/m1/s1
InChIKeyUKKLGBUCYVFKOD-BFCZFNDCSA-N
XLogP5.42
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 152928143) is 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is CO[C@@](C(=O)N1Cc2nc(N3CCN(C[C@H]4CN(c5ccc(C#N)c6ncccc56)C[C@@H](C)O4)CC3)ccc2[C@H]1C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is UKKLGBUCYVFKOD-BFCZFNDCSA-N. The full InChI is InChI=1S/C38H40F3N7O3/c1-25-21-47(33-13-11-27(20-42)35-31(33)10-7-15-43-35)23-29(51-25)22-45-16-18-46(19-17-45)34-14-12-30-26(2)48(24-32(30)44-34)36(49)37(50-3,38(39,40)41)28-8-5-4-6-9-28/h4-15,25-26,29H,16-19,21-24H2,1-3H3/t25-,26-,29+,37-/m1/s1.
What are the key properties of 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 699.78 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2-methyl-6-[[4-[(5R)-5-methyl-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 152928143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).