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

C27H27F6N7O3S — CID 171612843

IUPAC2-[(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
SMILESCOc1ccc(Cn2ncc(NC(C)COCc3cc4n(n3)CCN(c3nc(C(F)(F)F)cs3)C4)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C27H27F6N7O3S/c1-16(35-21-10-34-40(24(41)23(21)27(31,32)33)11-17-3-5-20(42-2)6-4-17)13-43-14-18-9-19-12-38(7-8-39(19)37-18)25-36-22(15-44-25)26(28,29)30/h3-6,9-10,15-16,35H,7-8,11-14H2,1-2H3
InChIKeyLQCOHWMZRKCZLC-UHFFFAOYSA-N
MW643.61 g/mol
LogP5.03
Rot. Bonds10

About 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

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 (PubChem CID 171612843) has the molecular formula C27H27F6N7O3S and a molecular weight of 643.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171612843
Molecular FormulaC27H27F6N7O3S
Molecular Weight643.61 g/mol
Exact Mass643.18
IUPAC Name2-[(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
SMILESCOc1ccc(Cn2ncc(NC(C)COCc3cc4n(n3)CCN(c3nc(C(F)(F)F)cs3)C4)c(C(F)(F)F)c2=O)cc1
InChIInChI=1S/C27H27F6N7O3S/c1-16(35-21-10-34-40(24(41)23(21)27(31,32)33)11-17-3-5-20(42-2)6-4-17)13-43-14-18-9-19-12-38(7-8-39(19)37-18)25-36-22(15-44-25)26(28,29)30/h3-6,9-10,15-16,35H,7-8,11-14H2,1-2H3
InChIKeyLQCOHWMZRKCZLC-UHFFFAOYSA-N
XLogP5.03
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 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-[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
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
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
ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
CID 164854862
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
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
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
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
2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
CID 164854732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2ncc(NC(C)COCc3cc4n(n3)CCN(c3nc(C(F)(F)F)cs3)C4)c(C(F)(F)F)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is LQCOHWMZRKCZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N7O3S/c1-16(35-21-10-34-40(24(41)23(21)27(31,32)33)11-17-3-5-20(42-2)6-4-17)13-43-14-18-9-19-12-38(7-8-39(19)37-18)25-36-22(15-44-25)26(28,29)30/h3-6,9-10,15-16,35H,7-8,11-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 643.61 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171612843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).