6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C31H30F3N7O3 — CID 154825686

IUPAC6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C31H30F3N7O3/c32-31(33,34)28-25(17-37-38-29(28)42)41-18-22-4-1-2-7-24(22)26(41)19-44-23-6-3-5-21(14-23)30(43)40-12-10-39(11-13-40)27-9-8-20(15-35)16-36-27/h1-9,14,16,25-26,28,37H,10-13,17-19H2,(H,38,42)/t25?,26-,28?/m1/s1
InChIKeyPICJYYFHYFJAIT-HVJPQTFZSA-N
MW605.62 g/mol
LogP3.03
Rot. Bonds6

About 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825686) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825686
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC Name6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C31H30F3N7O3/c32-31(33,34)28-25(17-37-38-29(28)42)41-18-22-4-1-2-7-24(22)26(41)19-44-23-6-3-5-21(14-23)30(43)40-12-10-39(11-13-40)27-9-8-20(15-35)16-36-27/h1-9,14,16,25-26,28,37H,10-13,17-19H2,(H,38,42)/t25?,26-,28?/m1/s1
InChIKeyPICJYYFHYFJAIT-HVJPQTFZSA-N
XLogP3.03
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 156016966
US10144734, Example 731
CID 134435621
US10550105, Example 18A
CID 154825685
US10550105, Example 29
CID 154825697
US10550105, Example 30B
CID 154825699
US10550105, Example 32
CID 154825701
US10550105, Example 33
CID 154825702
US10550105, Example 34
CID 154825703
US10550105, Example 35A
CID 154825704
US10550105, Example 36A
CID 154825705
US10550105, Example 39
CID 154825709

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825686) is 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PICJYYFHYFJAIT-HVJPQTFZSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c32-31(33,34)28-25(17-37-38-29(28)42)41-18-22-4-1-2-7-24(22)26(41)19-44-23-6-3-5-21(14-23)30(43)40-12-10-39(11-13-40)27-9-8-20(15-35)16-36-27/h1-9,14,16,25-26,28,37H,10-13,17-19H2,(H,38,42)/t25?,26-,28?/m1/s1.
What are the key properties of 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 605.62 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).