3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide

C26H29ClFN7O2 — CID 58057762

About 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide

3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 58057762) has the molecular formula C26H29ClFN7O2 and a molecular weight of 526.02 g/mol. Its IUPAC name is 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
• PubChem CID: 58057762
• Molecular Formula: C26H29ClFN7O2
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.21
• IUPAC Name: 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide
• SMILES: CC(C)c1nc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)C)cc5Cl)ncnc43)CC2)no1
• InChI: InChI=1S/C26H29ClFN7O2/c1-15(2)24-31-26(32-37-24)34-9-7-18(8-10-34)35-13-20(28)22-21(29-14-30-23(22)35)12-16-5-6-17(11-19(16)27)25(36)33(3)4/h5-6,11,13-15,18H,7-10,12H2,1-4H3
• InChIKey: BSZFBJILXXZCIN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 93.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide (CID 58057762) is 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide is CC(C)c1nc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)C)cc5Cl)ncnc43)CC2)no1.

What is the InChIKey of 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?

The InChIKey is BSZFBJILXXZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O2/c1-15(2)24-31-26(32-37-24)34-9-7-18(8-10-34)35-13-20(28)22-21(29-14-30-23(22)35)12-16-5-6-17(11-19(16)27)25(36)33(3)4/h5-6,11,13-15,18H,7-10,12H2,1-4H3.

What are the key properties of 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide?

3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 526.02 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[5-fluoro-7-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58057762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).