[N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane

C27H26F7N11O2S — CID 156838281

IUPAC[N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane
SMILESCC.CN(c1cnc2c(c1)nc(N(SF)c1ccc(OC(F)(F)F)cc1)n2C)c1nc(Nc2cnn(CC(N)=O)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H20F7N11O2S.C2H6/c1-40(20-17(24(26,27)28)10-35-22(39-20)37-13-8-36-42(11-13)12-19(33)44)15-7-18-21(34-9-15)41(2)23(38-18)43(46-32)14-3-5-16(6-4-14)45-25(29,30)31;1-2/h3-11H,12H2,1-2H3,(H2,33,44)(H,35,37,39);1-2H3
InChIKeyLLTIOUYYVKFGIC-UHFFFAOYSA-N
MW701.63 g/mol
LogP6.57
Rot. Bonds10

About [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane

[N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane (PubChem CID 156838281) has the molecular formula C27H26F7N11O2S and a molecular weight of 701.63 g/mol. Its IUPAC name is [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane.

Molecular Properties

Compound Name[N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane
PubChem CID156838281
Molecular FormulaC27H26F7N11O2S
Molecular Weight701.63 g/mol
Exact Mass701.19
IUPAC Name[N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane
SMILESCC.CN(c1cnc2c(c1)nc(N(SF)c1ccc(OC(F)(F)F)cc1)n2C)c1nc(Nc2cnn(CC(N)=O)c2)ncc1C(F)(F)F
InChIInChI=1S/C25H20F7N11O2S.C2H6/c1-40(20-17(24(26,27)28)10-35-22(39-20)37-13-8-36-42(11-13)12-19(33)44)15-7-18-21(34-9-15)41(2)23(38-18)43(46-32)14-3-5-16(6-4-14)45-25(29,30)31;1-2/h3-11H,12H2,1-2H3,(H2,33,44)(H,35,37,39);1-2H3
InChIKeyLLTIOUYYVKFGIC-UHFFFAOYSA-N
XLogP6.57
TPSA145.14 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.63
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane with MolForge

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Related Compounds

3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
3-[2-[4-[4-(2-Methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10118562
2-(4-(4-(trifluoromethoxy)phenylamino)-2H-pyrazolo[3,4-d]pyrimidin-2-yl)acetamide
CID 42633668
6-(1-(pyridin-3-ylmethyl)-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781218
2-(4-(4-(trifluoromethoxy)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)acetamide
CID 49782105
1-(pyridin-3-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782106
1-(pyridin-4-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782109
2-(pyridin-3-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782338
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-4-(trifluoromethoxy)aniline
CID 54767087
3-(4-ethoxyphenyl)-N-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 71667612
1-[2-[4-[5-(Dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 77461005
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596638

Frequently Asked Questions

What is the IUPAC name of [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane?
The IUPAC name of [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane (CID 156838281) is [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane.
What is the SMILES notation for [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane?
The canonical SMILES for [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane is CC.CN(c1cnc2c(c1)nc(N(SF)c1ccc(OC(F)(F)F)cc1)n2C)c1nc(Nc2cnn(CC(N)=O)c2)ncc1C(F)(F)F.
What is the InChIKey of [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane?
The InChIKey is LLTIOUYYVKFGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N11O2S.C2H6/c1-40(20-17(24(26,27)28)10-35-22(39-20)37-13-8-36-42(11-13)12-19(33)44)15-7-18-21(34-9-15)41(2)23(38-18)43(46-32)14-3-5-16(6-4-14)45-25(29,30)31;1-2/h3-11H,12H2,1-2H3,(H2,33,44)(H,35,37,39);1-2H3.
What are the key properties of [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane?
[N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane has a molecular weight of 701.63 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[6-[[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-3-methylimidazo[4,5-b]pyridin-2-yl]-4-(trifluoromethoxy)anilino] thiohypofluorite;ethane is sourced from PubChem (CID 156838281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).