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

C26H26F3N9O3 — CID 167201619

IUPAC2-[(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
SMILESCOc1ccc(Cn2ncc(N[C@@H](C)COCc3cc(CNc4ncc(C(F)(F)F)cn4)[nH]n3)c(C#N)c2=O)cc1
InChIInChI=1S/C26H26F3N9O3/c1-16(35-23-12-34-38(24(39)22(23)8-30)13-17-3-5-21(40-2)6-4-17)14-41-15-20-7-19(36-37-20)11-33-25-31-9-18(10-32-25)26(27,28)29/h3-7,9-10,12,16,35H,11,13-15H2,1-2H3,(H,36,37)(H,31,32,33)/t16-/m0/s1
InChIKeyUXQDHMJHQRWWJR-INIZCTEOSA-N
MW569.55 g/mol
LogP3.33
Rot. Bonds12

About 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

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 (PubChem CID 167201619) has the molecular formula C26H26F3N9O3 and a molecular weight of 569.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167201619
Molecular FormulaC26H26F3N9O3
Molecular Weight569.55 g/mol
Exact Mass569.21
IUPAC Name2-[(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
SMILESCOc1ccc(Cn2ncc(N[C@@H](C)COCc3cc(CNc4ncc(C(F)(F)F)cn4)[nH]n3)c(C#N)c2=O)cc1
InChIInChI=1S/C26H26F3N9O3/c1-16(35-23-12-34-38(24(39)22(23)8-30)13-17-3-5-21(40-2)6-4-17)14-41-15-20-7-19(36-37-20)11-33-25-31-9-18(10-32-25)26(27,28)29/h3-7,9-10,12,16,35H,11,13-15H2,1-2H3,(H,36,37)(H,31,32,33)/t16-/m0/s1
InChIKeyUXQDHMJHQRWWJR-INIZCTEOSA-N
XLogP3.33
TPSA155.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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
tert-butyl N-[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]carbamate
CID 167201620
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-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one
CID 146218655
ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
CID 164854862
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]-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
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
3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one
CID 165393145
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-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
2-benzyl-5-methoxy-3-oxopyridazine-4-carbonitrile
CID 44604082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2ncc(N[C@@H](C)COCc3cc(CNc4ncc(C(F)(F)F)cn4)[nH]n3)c(C#N)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is UXQDHMJHQRWWJR-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F3N9O3/c1-16(35-23-12-34-38(24(39)22(23)8-30)13-17-3-5-21(40-2)6-4-17)14-41-15-20-7-19(36-37-20)11-33-25-31-9-18(10-32-25)26(27,28)29/h3-7,9-10,12,16,35H,11,13-15H2,1-2H3,(H,36,37)(H,31,32,33)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.55 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167201619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).