N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide

C29H31F4N7O3 — CID 91206872

About N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide

N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 91206872) has the molecular formula C29H31F4N7O3 and a molecular weight of 601.61 g/mol. Its IUPAC name is N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide
• PubChem CID: 91206872
• Molecular Formula: C29H31F4N7O3
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide
• SMILES: COc1cc(NC(=O)CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1
• InChI: InChI=1S/C29H31F4N7O3/c1-17-19-6-5-7-22(25(19)27(42)40(17)13-10-30)36-26-20(29(31,32)33)15-34-28(38-26)37-21-9-8-18(14-23(21)43-2)35-24(41)16-39-11-3-4-12-39/h5-9,14-15,42H,3-4,10-13,16H2,1-2H3,(H,35,41)(H2,34,36,37,38)
• InChIKey: LEIYQQFUQZHPKG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 116.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide?

The IUPAC name of N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide (CID 91206872) is N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide.

What is the SMILES notation for N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide?

The canonical SMILES for N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide is COc1cc(NC(=O)CN2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc3c(C)n(CCF)c(O)c23)n1.

What is the InChIKey of N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide?

The InChIKey is LEIYQQFUQZHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O3/c1-17-19-6-5-7-22(25(19)27(42)40(17)13-10-30)36-26-20(29(31,32)33)15-34-28(38-26)37-21-9-8-18(14-23(21)43-2)35-24(41)16-39-11-3-4-12-39/h5-9,14-15,42H,3-4,10-13,16H2,1-2H3,(H,35,41)(H2,34,36,37,38).

What are the key properties of N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide?

N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 601.61 g/mol, XLogP of 5.96, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 91206872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).