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

C25H28F3N9O3 — CID 154825750

IUPAC6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C25H28F3N9O3/c26-25(27,28)22-19(13-32-34-23(22)38)37-5-1-2-17(37)15-40-21-14-30-12-18(33-21)24(39)36-8-6-35(7-9-36)20-4-3-16(10-29)11-31-20/h3-4,11-12,14,17,19,22,32H,1-2,5-9,13,15H2,(H,34,38)/t17-,19?,22?/m0/s1
InChIKeyGOIPPXZUQHVHFW-QXAHSBQVSA-N
MW559.55 g/mol
LogP0.73
Rot. Bonds6

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

6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825750) has the molecular formula C25H28F3N9O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825750
Molecular FormulaC25H28F3N9O3
Molecular Weight559.55 g/mol
Exact Mass559.23
IUPAC Name6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C25H28F3N9O3/c26-25(27,28)22-19(13-32-34-23(22)38)37-5-1-2-17(37)15-40-21-14-30-12-18(33-21)24(39)36-8-6-35(7-9-36)20-4-3-16(10-29)11-31-20/h3-4,11-12,14,17,19,22,32H,1-2,5-9,13,15H2,(H,34,38)/t17-,19?,22?/m0/s1
InChIKeyGOIPPXZUQHVHFW-QXAHSBQVSA-N
XLogP0.73
TPSA139.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10550105, Example 68
CID 154825743
US10550105, Example 72A
CID 154825747
US10550105, Example 72B
CID 154825748
US10550105, Example 73
CID 154825749
US10550105, Example 126
CID 154825805
US10550105, Example 382
CID 154826055
US10550105, Example 442
CID 154826115
US10550105, Example 444
CID 154826117
6-[4-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218853
6-[4-[6-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219098
6-[4-[6-[[(1R)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219365
6-[4-[6-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219369

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825750) is 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)n3)CC2)nc1.
What is the InChIKey of 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is GOIPPXZUQHVHFW-QXAHSBQVSA-N. The full InChI is InChI=1S/C25H28F3N9O3/c26-25(27,28)22-19(13-32-34-23(22)38)37-5-1-2-17(37)15-40-21-14-30-12-18(33-21)24(39)36-8-6-35(7-9-36)20-4-3-16(10-29)11-31-20/h3-4,11-12,14,17,19,22,32H,1-2,5-9,13,15H2,(H,34,38)/t17-,19?,22?/m0/s1.
What are the key properties of 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 559.55 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyrazine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).