2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol

C32H34F4N8O2 — CID 91162780

IUPAC2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol
SMILESCOc1cc(-c2ncc(CCN3CCCC3)[nH]2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1
InChIInChI=1S/C32H34F4N8O2/c1-19-22-6-5-7-25(27(22)30(45)44(19)15-11-33)40-29-23(32(34,35)36)18-38-31(42-29)41-24-9-8-20(16-26(24)46-2)28-37-17-21(39-28)10-14-43-12-3-4-13-43/h5-9,16-18,45H,3-4,10-15H2,1-2H3,(H,37,39)(H2,38,40,41,42)
InChIKeyQIUCHKQLZYAOOD-UHFFFAOYSA-N
MW638.67 g/mol
LogP6.96
Rot. Bonds11

About 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol

2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol (PubChem CID 91162780) has the molecular formula C32H34F4N8O2 and a molecular weight of 638.67 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol.

Molecular Properties

Compound Name2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol
PubChem CID91162780
Molecular FormulaC32H34F4N8O2
Molecular Weight638.67 g/mol
Exact Mass638.27
IUPAC Name2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol
SMILESCOc1cc(-c2ncc(CCN3CCCC3)[nH]2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1
InChIInChI=1S/C32H34F4N8O2/c1-19-22-6-5-7-25(27(22)30(45)44(19)15-11-33)40-29-23(32(34,35)36)18-38-31(42-29)41-24-9-8-20(16-26(24)46-2)28-37-17-21(39-28)10-14-43-12-3-4-13-43/h5-9,16-18,45H,3-4,10-15H2,1-2H3,(H,37,39)(H2,38,40,41,42)
InChIKeyQIUCHKQLZYAOOD-UHFFFAOYSA-N
XLogP6.96
TPSA116.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[3-methoxy-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazol-1-yl]phenyl]methanamine
CID 145964922
3-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[4,5-b]pyridine
CID 145966247
1-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole
CID 145967023
1-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[4,5-c]pyridine
CID 145975243
6-[[2-(difluoromethyl)-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134455809
2-(difluoromethyl)-5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134456254
US9814704, Example 38
CID 46234509
5-N-(5,6-dimethylpyrazin-2-yl)-7-N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455414
2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methyl-3H-isoindol-1-one
CID 11700184
7-[3-methoxy-4-[2-methoxyethyl(methyl)amino]phenyl]-N-[4-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-5-amine
CID 20806013
7-(5-Methoxy-1-methyl-1H-indol-3-yl)-1-(trifluoromethyl)-6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazine
CID 53247379
4-(5-Methoxy-1-methylindol-3-yl)-12-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58382034

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol?
The IUPAC name of 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol (CID 91162780) is 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol.
What is the SMILES notation for 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol?
The canonical SMILES for 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol is COc1cc(-c2ncc(CCN3CCCC3)[nH]2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1.
What is the InChIKey of 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol?
The InChIKey is QIUCHKQLZYAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N8O2/c1-19-22-6-5-7-25(27(22)30(45)44(19)15-11-33)40-29-23(32(34,35)36)18-38-31(42-29)41-24-9-8-20(16-26(24)46-2)28-37-17-21(39-28)10-14-43-12-3-4-13-43/h5-9,16-18,45H,3-4,10-15H2,1-2H3,(H,37,39)(H2,38,40,41,42).
What are the key properties of 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol?
2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol has a molecular weight of 638.67 g/mol, XLogP of 6.96, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-7-[[2-[2-methoxy-4-[5-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methylisoindol-1-ol is sourced from PubChem (CID 91162780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).