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

C28H33F2N7O3 — CID 58057736

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

3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide (PubChem CID 58057736) has the molecular formula C28H33F2N7O3 and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
• PubChem CID: 58057736
• Molecular Formula: C28H33F2N7O3
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.26
• IUPAC Name: 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide
• SMILES: CC(C)c1noc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCCO)cc5F)ncnc43)CC2)n1
• InChI: InChI=1S/C28H33F2N7O3/c1-17(2)25-33-28(40-34-25)36-10-7-20(8-11-36)37-15-22(30)24-23(31-16-32-26(24)37)14-18-5-6-19(13-21(18)29)27(39)35(3)9-4-12-38/h5-6,13,15-17,20,38H,4,7-12,14H2,1-3H3
• InChIKey: HDCYFDNVISLXMF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 113.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide (CID 58057736) is 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide.

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

The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide is CC(C)c1noc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCCO)cc5F)ncnc43)CC2)n1.

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

The InChIKey is HDCYFDNVISLXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O3/c1-17(2)25-33-28(40-34-25)36-10-7-20(8-11-36)37-15-22(30)24-23(31-16-32-26(24)37)14-18-5-6-19(13-21(18)29)27(39)35(3)9-4-12-38/h5-6,13,15-17,20,38H,4,7-12,14H2,1-3H3.

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

3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide has a molecular weight of 553.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(3-hydroxypropyl)-N-methylbenzamide is sourced from PubChem (CID 58057736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).