2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile

C42H42F3N11O3 — CID 146561923

IUPAC2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1cc(-c2ncncc2OCC2CCC(Nc3ncc(OCC4CCC(N)CC4)c(-c4cnn(-c5ccccc5OC(F)(F)F)c4)n3)CC2)cn1
InChIInChI=1S/C42H42F3N11O3/c43-42(44,45)59-36-8-4-3-7-35(36)56-23-31(19-52-56)40-38(58-24-27-9-13-32(47)14-10-27)21-49-41(54-40)53-33-15-11-28(12-16-33)25-57-37-20-48-26-50-39(37)30-18-51-55(22-30)34-6-2-1-5-29(34)17-46/h1-8,18-23,26-28,32-33H,9-16,24-25,47H2,(H,49,53,54)
InChIKeyZGPFIQAGMILWIV-UHFFFAOYSA-N
MW805.87 g/mol
LogP7.69
Rot. Bonds13

About 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile

2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 146561923) has the molecular formula C42H42F3N11O3 and a molecular weight of 805.87 g/mol. Its IUPAC name is 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
PubChem CID146561923
Molecular FormulaC42H42F3N11O3
Molecular Weight805.87 g/mol
Exact Mass805.34
IUPAC Name2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1cc(-c2ncncc2OCC2CCC(Nc3ncc(OCC4CCC(N)CC4)c(-c4cnn(-c5ccccc5OC(F)(F)F)c4)n3)CC2)cn1
InChIInChI=1S/C42H42F3N11O3/c43-42(44,45)59-36-8-4-3-7-35(36)56-23-31(19-52-56)40-38(58-24-27-9-13-32(47)14-10-27)21-49-41(54-40)53-33-15-11-28(12-16-33)25-57-37-20-48-26-50-39(37)30-18-51-55(22-30)34-6-2-1-5-29(34)17-46/h1-8,18-23,26-28,32-33H,9-16,24-25,47H2,(H,49,53,54)
InChIKeyZGPFIQAGMILWIV-UHFFFAOYSA-N
XLogP7.69
TPSA176.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile with MolForge

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Related Compounds

4-[[4-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine;hydrochloride
CID 146502566
tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 146561895
4-[[4-[1-(4-ethylsulfonylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexan-1-amine
CID 146502697
5-(cyclohexylmethoxy)-4-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyrimidine
CID 158378532
4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 87791813
[4-[[4-[1-(4-morpholin-4-ylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
CID 146502523
1-(cyclopropylmethoxy)-2-(trifluoromethoxy)benzene
CID 91212316
2-(cyclooctylamino)-4-phenylpyrimidine-5-carbonitrile
CID 158219239
tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 147157776
4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 155688622
4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 172590735
(6S)-2,6-diamino-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (CID 146561923) is 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is N#Cc1ccccc1-n1cc(-c2ncncc2OCC2CCC(Nc3ncc(OCC4CCC(N)CC4)c(-c4cnn(-c5ccccc5OC(F)(F)F)c4)n3)CC2)cn1.
What is the InChIKey of 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is ZGPFIQAGMILWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F3N11O3/c43-42(44,45)59-36-8-4-3-7-35(36)56-23-31(19-52-56)40-38(58-24-27-9-13-32(47)14-10-27)21-49-41(54-40)53-33-15-11-28(12-16-33)25-57-37-20-48-26-50-39(37)30-18-51-55(22-30)34-6-2-1-5-29(34)17-46/h1-8,18-23,26-28,32-33H,9-16,24-25,47H2,(H,49,53,54).
What are the key properties of 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 805.87 g/mol, XLogP of 7.69, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[[5-[(4-aminocyclohexyl)methoxy]-4-[1-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]methoxy]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 146561923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).