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

C32H34F4N8O2 — CID 11700184

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-methyl-3H-isoindol-1-one
SMILESCOc1cc(-c2ncc(CCN3CCCC3)[nH]2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c2C(=O)N(CCF)C3C)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/h5-9,16-19H,3-4,10-15H2,1-2H3,(H,37,39)(H2,38,40,41,42)
InChIKeyMSMCIDZOJSAUTL-UHFFFAOYSA-N
MW638.67 g/mol
LogP6.51
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-methyl-3H-isoindol-1-one

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 (PubChem CID 11700184) 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-methyl-3H-isoindol-1-one.

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-methyl-3H-isoindol-1-one
PubChem CID11700184
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-methyl-3H-isoindol-1-one
SMILESCOc1cc(-c2ncc(CCN3CCCC3)[nH]2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c2C(=O)N(CCF)C3C)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/h5-9,16-19H,3-4,10-15H2,1-2H3,(H,37,39)(H2,38,40,41,42)
InChIKeyMSMCIDZOJSAUTL-UHFFFAOYSA-N
XLogP6.51
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-methyl-3H-isoindol-1-one?
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-methyl-3H-isoindol-1-one (CID 11700184) 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-methyl-3H-isoindol-1-one.
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-methyl-3H-isoindol-1-one?
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-methyl-3H-isoindol-1-one is COc1cc(-c2ncc(CCN3CCCC3)[nH]2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c2C(=O)N(CCF)C3C)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-methyl-3H-isoindol-1-one?
The InChIKey is MSMCIDZOJSAUTL-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/h5-9,16-19H,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-methyl-3H-isoindol-1-one?
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 has a molecular weight of 638.67 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-methyl-3H-isoindol-1-one is sourced from PubChem (CID 11700184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).