3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C24H20Cl2F3N7O4 — CID 155222502

About 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 155222502) has the molecular formula C24H20Cl2F3N7O4 and a molecular weight of 598.37 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• PubChem CID: 155222502
• Molecular Formula: C24H20Cl2F3N7O4
• Molecular Weight: 598.37 g/mol
• Exact Mass: 597.09
• IUPAC Name: 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• SMILES: CN(CC(F)(F)F)c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
• InChI: InChI=1S/C24H20Cl2F3N7O4/c1-34(9-24(27,28)29)17-5-16(15(26)6-31-17)33-18(37)8-36-7-13(19-22(36)32-10-35(2)23(19)40)11-3-12(21(30)39)20(38)14(25)4-11/h3-7,10,38H,8-9H2,1-2H3,(H2,30,39)(H,31,33,37)
• InChIKey: MSMKAAKTLHXHTP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 148.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.37
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 155222502) is 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

What is the SMILES notation for 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The canonical SMILES for 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is CN(CC(F)(F)F)c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1.

What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The InChIKey is MSMKAAKTLHXHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3N7O4/c1-34(9-24(27,28)29)17-5-16(15(26)6-31-17)33-18(37)8-36-7-13(19-22(36)32-10-35(2)23(19)40)11-3-12(21(30)39)20(38)14(25)4-11/h3-7,10,38H,8-9H2,1-2H3,(H2,30,39)(H,31,33,37).

What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 598.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[7-[2-[[5-chloro-2-[methyl(2,2,2-trifluoroethyl)amino]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 155222502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).