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

C29H26ClF5N8O4 — CID 139405758

About 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide

5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (PubChem CID 139405758) has the molecular formula C29H26ClF5N8O4 and a molecular weight of 681.02 g/mol. Its IUPAC name is 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
• PubChem CID: 139405758
• Molecular Formula: C29H26ClF5N8O4
• Molecular Weight: 681.02 g/mol
• Exact Mass: 680.17
• IUPAC Name: 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
• SMILES: Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3C4CCC3CN(CC(F)(F)F)C4)ncc2Cl)c1=O
• InChI: InChI=1S/C29H26ClF5N8O4/c1-40-12-38-27-22(28(40)47)17(15-4-16(26(36)46)25(45)24(32)23(15)31)9-42(27)10-21(44)39-19-5-20(37-6-18(19)30)43-13-2-3-14(43)8-41(7-13)11-29(33,34)35/h4-6,9,12-14,45H,2-3,7-8,10-11H2,1H3,(H2,36,46)(H,37,39,44)
• InChIKey: QOYPJPHUCHRNJJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.02
LogP ≤ 5	3.39
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-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide?

The IUPAC name of 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (CID 139405758) is 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide.

What is the SMILES notation for 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide?

The canonical SMILES for 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide is Cn1cnc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3C4CCC3CN(CC(F)(F)F)C4)ncc2Cl)c1=O.

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

The InChIKey is QOYPJPHUCHRNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF5N8O4/c1-40-12-38-27-22(28(40)47)17(15-4-16(26(36)46)25(45)24(32)23(15)31)9-42(27)10-21(44)39-19-5-20(37-6-18(19)30)43-13-2-3-14(43)8-41(7-13)11-29(33,34)35/h4-6,9,12-14,45H,2-3,7-8,10-11H2,1H3,(H2,36,46)(H,37,39,44).

What are the key properties of 5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide?

5-[7-[2-[[5-chloro-2-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide has a molecular weight of 681.02 g/mol, XLogP of 3.39, 7 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-[3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide is sourced from PubChem (CID 139405758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).