3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide

C29H27Cl2F3N8O4 — CID 155222759

About 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (PubChem CID 155222759) has the molecular formula C29H27Cl2F3N8O4 and a molecular weight of 679.49 g/mol. Its IUPAC name is 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• PubChem CID: 155222759
• Molecular Formula: C29H27Cl2F3N8O4
• Molecular Weight: 679.49 g/mol
• Exact Mass: 678.15
• IUPAC Name: 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
• SMILES: CN1CC2CCC(C1)N2c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1
• InChI: InChI=1S/C29H27Cl2F3N8O4/c1-39-9-14-3-4-15(10-39)42(14)21-7-20(19(31)8-36-21)37-22(43)12-41-11-17(13-5-16(25(35)45)24(44)18(30)6-13)23-26(41)38-28(29(32,33)34)40(2)27(23)46/h5-8,11,14-15,44H,3-4,9-10,12H2,1-2H3,(H2,35,45)(H,36,37,43)
• InChIKey: FVJQECWLXPRWMM-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (CID 155222759) is 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide is CN1CC2CCC(C1)N2c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)c(C(F)(F)F)nc32)c(Cl)cn1.

What is the InChIKey of 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide?

The InChIKey is FVJQECWLXPRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N8O4/c1-39-9-14-3-4-15(10-39)42(14)21-7-20(19(31)8-36-21)37-22(43)12-41-11-17(13-5-16(25(35)45)24(44)18(30)6-13)23-26(41)38-28(29(32,33)34)40(2)27(23)46/h5-8,11,14-15,44H,3-4,9-10,12H2,1-2H3,(H2,35,45)(H,36,37,43).

What are the key properties of 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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 679.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[7-[2-[[5-chloro-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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 155222759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).