5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide

C28H28ClFN8O4 — CID 139405245

About 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide

5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (PubChem CID 139405245) has the molecular formula C28H28ClFN8O4 and a molecular weight of 595.04 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
• PubChem CID: 139405245
• Molecular Formula: C28H28ClFN8O4
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.19
• IUPAC Name: 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
• SMILES: CN1CC2CN(c3cc(NC(=O)Cn4cc(-c5cc(F)c(O)c(C(N)=O)c5)c5c(=O)n(C)cnc54)c(Cl)cn3)CC2C1
• InChI: InChI=1S/C28H28ClFN8O4/c1-35-7-15-9-37(10-16(15)8-35)22-5-21(19(29)6-32-22)34-23(39)12-38-11-18(24-27(38)33-13-36(2)28(24)42)14-3-17(26(31)41)25(40)20(30)4-14/h3-6,11,13,15-16,40H,7-10,12H2,1-2H3,(H2,31,41)(H,32,34,39)
• InChIKey: ATBVXGWYVPWCHW-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.04
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

The IUPAC name of 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide (CID 139405245) is 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide.

What is the SMILES notation for 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

The canonical SMILES for 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is CN1CC2CN(c3cc(NC(=O)Cn4cc(-c5cc(F)c(O)c(C(N)=O)c5)c5c(=O)n(C)cnc54)c(Cl)cn3)CC2C1.

What is the InChIKey of 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

The InChIKey is ATBVXGWYVPWCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O4/c1-35-7-15-9-37(10-16(15)8-35)22-5-21(19(29)6-32-22)34-23(39)12-38-11-18(24-27(38)33-13-36(2)28(24)42)14-3-17(26(31)41)25(40)20(30)4-14/h3-6,11,13,15-16,40H,7-10,12H2,1-2H3,(H2,31,41)(H,32,34,39).

What are the key properties of 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide?

5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide has a molecular weight of 595.04 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[[5-chloro-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 139405245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).