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

C25H28F3N9O3 — CID 154826117

IUPAC5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C25H28F3N9O3/c26-25(27,28)22-20(13-33-34-23(22)38)37-3-1-2-18(37)15-40-19-8-16(10-30-12-19)24(39)36-6-4-35(5-7-36)21-14-31-17(9-29)11-32-21/h8,10-12,14,18,20,22,33H,1-7,13,15H2,(H,34,38)/t18-,20?,22?/m0/s1
InChIKeyUCUOGNKXFDKYMX-NLMOZGTASA-N
MW559.55 g/mol
LogP0.73
Rot. Bonds6

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

5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 154826117) has the molecular formula C25H28F3N9O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID154826117
Molecular FormulaC25H28F3N9O3
Molecular Weight559.55 g/mol
Exact Mass559.23
IUPAC Name5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C25H28F3N9O3/c26-25(27,28)22-20(13-33-34-23(22)38)37-3-1-2-18(37)15-40-19-8-16(10-30-12-19)24(39)36-6-4-35(5-7-36)21-14-31-17(9-29)11-32-21/h8,10-12,14,18,20,22,33H,1-7,13,15H2,(H,34,38)/t18-,20?,22?/m0/s1
InChIKeyUCUOGNKXFDKYMX-NLMOZGTASA-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 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile with MolForge

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Related Compounds

5-piperidin-4-yloxy-N-[5-[(6-piperidin-1-yl-3-pyridinyl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
CID 154654675
US10550105, Example 29
CID 154825697
US10550105, Example 32
CID 154825701
US10550105, Example 36A
CID 154825705
US10550105, Example 40
CID 154825710
US10550105, Example 41
CID 154825711
US10550105, Example 51
CID 154825721
US10550105, Example 52
CID 154825722
US10550105, Example 63
CID 154825737
US10550105, Example 64A
CID 154825738
US10550105, Example 64B
CID 154825739
US10550105, Example 65
CID 154825740

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 154826117) is 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile is N#Cc1cnc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is UCUOGNKXFDKYMX-NLMOZGTASA-N. The full InChI is InChI=1S/C25H28F3N9O3/c26-25(27,28)22-20(13-33-34-23(22)38)37-3-1-2-18(37)15-40-19-8-16(10-30-12-19)24(39)36-6-4-35(5-7-36)21-14-31-17(9-29)11-32-21/h8,10-12,14,18,20,22,33H,1-7,13,15H2,(H,34,38)/t18-,20?,22?/m0/s1.
What are the key properties of 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile?
5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-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 5-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 154826117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).