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

C30H29F3N8O3 — CID 154825705

IUPAC6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C30H29F3N8O3/c31-30(32,33)27-23(16-37-38-28(27)42)41-17-21-3-1-2-4-22(21)24(41)18-44-26-13-20(7-8-35-26)29(43)40-11-9-39(10-12-40)25-6-5-19(14-34)15-36-25/h1-8,13,15,23-24,27,37H,9-12,16-18H2,(H,38,42)/t23?,24-,27?/m1/s1
InChIKeyUODANCJIOKXTBT-BPLQSXGDSA-N
MW606.61 g/mol
LogP2.43
Rot. Bonds6

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

6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825705) has the molecular formula C30H29F3N8O3 and a molecular weight of 606.61 g/mol. Its IUPAC name is 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825705
Molecular FormulaC30H29F3N8O3
Molecular Weight606.61 g/mol
Exact Mass606.23
IUPAC Name6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C30H29F3N8O3/c31-30(32,33)27-23(16-37-38-28(27)42)41-17-21-3-1-2-4-22(21)24(41)18-44-26-13-20(7-8-35-26)29(43)40-11-9-39(10-12-40)25-6-5-19(14-34)15-36-25/h1-8,13,15,23-24,27,37H,9-12,16-18H2,(H,38,42)/t23?,24-,27?/m1/s1
InChIKeyUODANCJIOKXTBT-BPLQSXGDSA-N
XLogP2.43
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 29
CID 154825697
US10550105, Example 30B
CID 154825699
US10550105, Example 32
CID 154825701
US10550105, Example 35A
CID 154825704
US10550105, Example 38A
CID 154825707
US10550105, Example 38B
CID 154825708
US10550105, Example 39
CID 154825709
US10550105, Example 40
CID 154825710
US10550105, Example 41
CID 154825711
US10550105, Example 43
CID 154825713

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825705) is 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3ccnc(OC[C@@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UODANCJIOKXTBT-BPLQSXGDSA-N. The full InChI is InChI=1S/C30H29F3N8O3/c31-30(32,33)27-23(16-37-38-28(27)42)41-17-21-3-1-2-4-22(21)24(41)18-44-26-13-20(7-8-35-26)29(43)40-11-9-39(10-12-40)25-6-5-19(14-34)15-36-25/h1-8,13,15,23-24,27,37H,9-12,16-18H2,(H,38,42)/t23?,24-,27?/m1/s1.
What are the key properties of 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 606.61 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[(1S)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).