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

C25H28F3N9O3 — CID 154825740

IUPAC2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C25H28F3N9O3/c26-25(27,28)21-20(14-33-34-22(21)38)37-3-1-2-18(37)15-40-19-8-17(12-30-13-19)23(39)35-4-6-36(7-5-35)24-31-10-16(9-29)11-32-24/h8,10-13,18,20-21,33H,1-7,14-15H2,(H,34,38)/t18-,20?,21?/m0/s1
InChIKeyIQWSJXUVWMCCLX-PELRDEGISA-N
MW559.55 g/mol
LogP0.73
Rot. Bonds6

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

2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 154825740) has the molecular formula C25H28F3N9O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile
PubChem CID154825740
Molecular FormulaC25H28F3N9O3
Molecular Weight559.55 g/mol
Exact Mass559.23
IUPAC Name2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C25H28F3N9O3/c26-25(27,28)21-20(14-33-34-22(21)38)37-3-1-2-18(37)15-40-19-8-17(12-30-13-19)23(39)35-4-6-36(7-5-35)24-31-10-16(9-29)11-32-24/h8,10-13,18,20-21,33H,1-7,14-15H2,(H,34,38)/t18-,20?,21?/m0/s1
InChIKeyIQWSJXUVWMCCLX-PELRDEGISA-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 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 154825740) is 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2CCN(C(=O)c3cncc(OC[C@@H]4CCCN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is IQWSJXUVWMCCLX-PELRDEGISA-N. The full InChI is InChI=1S/C25H28F3N9O3/c26-25(27,28)21-20(14-33-34-22(21)38)37-3-1-2-18(37)15-40-19-8-17(12-30-13-19)23(39)35-4-6-36(7-5-35)24-31-10-16(9-29)11-32-24/h8,10-13,18,20-21,33H,1-7,14-15H2,(H,34,38)/t18-,20?,21?/m0/s1.
What are the key properties of 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-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 2-[4-[5-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154825740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).