2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile

C30H28F6N8O3 — CID 174228095

IUPAC2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(Cn2ncc(NC(C)COCc3cc4n(n3)CCN(c3ncc(C(F)(F)F)cc3C#N)C4)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C30H28F6N8O3/c1-18(40-25-13-39-44(28(45)26(25)30(34,35)36)14-19-3-5-24(46-2)6-4-19)16-47-17-22-10-23-15-42(7-8-43(23)41-22)27-20(11-37)9-21(12-38-27)29(31,32)33/h3-6,9-10,12-13,18,40H,7-8,14-17H2,1-2H3
InChIKeyKZCKOPNCMDHVCJ-UHFFFAOYSA-N
MW662.60 g/mol
LogP4.84
Rot. Bonds10

About 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 174228095) has the molecular formula C30H28F6N8O3 and a molecular weight of 662.60 g/mol. Its IUPAC name is 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID174228095
Molecular FormulaC30H28F6N8O3
Molecular Weight662.60 g/mol
Exact Mass662.22
IUPAC Name2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(Cn2ncc(NC(C)COCc3cc4n(n3)CCN(c3ncc(C(F)(F)F)cc3C#N)C4)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C30H28F6N8O3/c1-18(40-25-13-39-44(28(45)26(25)30(34,35)36)14-19-3-5-24(46-2)6-4-19)16-47-17-22-10-23-15-42(7-8-43(23)41-22)27-20(11-37)9-21(12-38-27)29(31,32)33/h3-6,9-10,12-13,18,40H,7-8,14-17H2,1-2H3
InChIKeyKZCKOPNCMDHVCJ-UHFFFAOYSA-N
XLogP4.84
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methyl]-5-[1-[[5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
CID 175534864
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]pyridazin-3-one
CID 171612843
5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 170775634
2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
CID 174228122
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one
CID 146218655
5-(trifluoromethyl)-4-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 166132288
2-[(4-methoxyphenyl)methyl]-3-oxo-5-[[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]amino]pyridazine-4-carbonitrile
CID 167201619
4-[1-[[5-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 174233070
ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
CID 164854862
5-(trifluoromethyl)-4-[[(2S)-1-[[5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 166132382
5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 167451914
5-[1-[[6-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 175531098

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile (CID 174228095) is 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(Cn2ncc(NC(C)COCc3cc4n(n3)CCN(c3ncc(C(F)(F)F)cc3C#N)C4)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KZCKOPNCMDHVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N8O3/c1-18(40-25-13-39-44(28(45)26(25)30(34,35)36)14-19-3-5-24(46-2)6-4-19)16-47-17-22-10-23-15-42(7-8-43(23)41-22)27-20(11-37)9-21(12-38-27)29(31,32)33/h3-6,9-10,12-13,18,40H,7-8,14-17H2,1-2H3.
What are the key properties of 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 662.60 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 174228095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).