3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C29H27Cl2F3N8O5 — CID 155222510

About 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 155222510) has the molecular formula C29H27Cl2F3N8O5 and a molecular weight of 695.49 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• PubChem CID: 155222510
• Molecular Formula: C29H27Cl2F3N8O5
• Molecular Weight: 695.49 g/mol
• Exact Mass: 694.14
• IUPAC Name: 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• SMILES: CN1CCOC2CN(c3cc(NC(=O)Cn4cc(-c5cc(Cl)c(O)c(C(N)=O)c5)c5c(=O)n(C)c(C(F)(F)F)nc54)c(Cl)cn3)CC21
• InChI: InChI=1S/C29H27Cl2F3N8O5/c1-39-3-4-47-20-11-41(10-19(20)39)21-7-18(17(31)8-36-21)37-22(43)12-42-9-15(13-5-14(25(35)45)24(44)16(30)6-13)23-26(42)38-28(29(32,33)34)40(2)27(23)46/h5-9,19-20,44H,3-4,10-12H2,1-2H3,(H2,35,45)(H,36,37,43)
• InChIKey: SSJCYFCGONNHMG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 160.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.49
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 155222510) is 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide.

What is the SMILES notation for 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The canonical SMILES for 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is CN1CCOC2CN(c3cc(NC(=O)Cn4cc(-c5cc(Cl)c(O)c(C(N)=O)c5)c5c(=O)n(C)c(C(F)(F)F)nc54)c(Cl)cn3)CC21.

What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The InChIKey is SSJCYFCGONNHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N8O5/c1-39-3-4-47-20-11-41(10-19(20)39)21-7-18(17(31)8-36-21)37-22(43)12-42-9-15(13-5-14(25(35)45)24(44)16(30)6-13)23-26(42)38-28(29(32,33)34)40(2)27(23)46/h5-9,19-20,44H,3-4,10-12H2,1-2H3,(H2,35,45)(H,36,37,43).

What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide has a molecular weight of 695.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[7-[2-[[5-chloro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 155222510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).