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

C29H24F3N9O3 — CID 146219365

IUPAC6-[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
SMILESN#Cc1ccc(N2CCN(C(=O)c3cncc(OC[C@H]4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C29H24F3N9O3/c30-29(31,32)26-22(14-36-38-27(26)42)41-16-19-3-1-2-4-20(19)23(41)17-44-25-15-34-13-21(37-25)28(43)40-9-7-39(8-10-40)24-6-5-18(11-33)12-35-24/h1-6,12-15,23H,7-10,16-17H2,(H,38,42)/t23-/m0/s1
InChIKeyYEXRWCDNUQDTBM-QHCPKHFHSA-N
MW603.57 g/mol
LogP2.95
Rot. Bonds6

About 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

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 (PubChem CID 146219365) has the molecular formula C29H24F3N9O3 and a molecular weight of 603.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID146219365
Molecular FormulaC29H24F3N9O3
Molecular Weight603.57 g/mol
Exact Mass603.20
IUPAC Name6-[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
SMILESN#Cc1ccc(N2CCN(C(=O)c3cncc(OC[C@H]4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C29H24F3N9O3/c30-29(31,32)26-22(14-36-38-27(26)42)41-16-19-3-1-2-4-20(19)23(41)17-44-25-15-34-13-21(37-25)28(43)40-9-7-39(8-10-40)24-6-5-18(11-33)12-35-24/h1-6,12-15,23H,7-10,16-17H2,(H,38,42)/t23-/m0/s1
InChIKeyYEXRWCDNUQDTBM-QHCPKHFHSA-N
XLogP2.95
TPSA144.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

US10550105, Example 38A
CID 154825707
US10550105, Example 38B
CID 154825708
US10550105, Example 72A
CID 154825747
US10550105, Example 72B
CID 154825748
US10550105, Example 74
CID 154825750
US10550105, Example 382
CID 154826055
US10550105, Example 383
CID 154826056
6-[4-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218031
3-[(5-cyanopyridin-2-yl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridin-3-yl]propanamide
CID 146218337
6-[4-[5-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218371
6-[4-[4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218560
6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(N2CCN(C(=O)c3cncc(OC[C@H]4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)n3)CC2)nc1.
What is the InChIKey of 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?
The InChIKey is YEXRWCDNUQDTBM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24F3N9O3/c30-29(31,32)26-22(14-36-38-27(26)42)41-16-19-3-1-2-4-20(19)23(41)17-44-25-15-34-13-21(37-25)28(43)40-9-7-39(8-10-40)24-6-5-18(11-33)12-35-24/h1-6,12-15,23H,7-10,16-17H2,(H,38,42)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.57 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146219365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).