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

C25H24F3N9O3 — CID 146219571

IUPAC6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3nccc(OC[C@@H]4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C25H24F3N9O3/c26-25(27,28)21-18(14-32-34-23(21)38)37-7-1-2-17(37)15-40-20-5-6-30-22(33-20)24(39)36-10-8-35(9-11-36)19-4-3-16(12-29)13-31-19/h3-6,13-14,17H,1-2,7-11,15H2,(H,34,38)/t17-/m0/s1
InChIKeyPMNXUHWXIONKOD-KRWDZBQOSA-N
MW555.52 g/mol
LogP1.86
Rot. Bonds6

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

6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146219571) has the molecular formula C25H24F3N9O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146219571
Molecular FormulaC25H24F3N9O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC Name6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3nccc(OC[C@@H]4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C25H24F3N9O3/c26-25(27,28)21-18(14-32-34-23(21)38)37-7-1-2-17(37)15-40-20-5-6-30-22(33-20)24(39)36-10-8-35(9-11-36)19-4-3-16(12-29)13-31-19/h3-6,13-14,17H,1-2,7-11,15H2,(H,34,38)/t17-/m0/s1
InChIKeyPMNXUHWXIONKOD-KRWDZBQOSA-N
XLogP1.86
TPSA144.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146219571) is 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3nccc(OC[C@@H]4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1.
What is the InChIKey of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PMNXUHWXIONKOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F3N9O3/c26-25(27,28)21-18(14-32-34-23(21)38)37-7-1-2-17(37)15-40-20-5-6-30-22(33-20)24(39)36-10-8-35(9-11-36)19-4-3-16(12-29)13-31-19/h3-6,13-14,17H,1-2,7-11,15H2,(H,34,38)/t17-/m0/s1.
What are the key properties of 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 555.52 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146219571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).