N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide

C20H28BrFN6O3S — CID 162702261

About N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide

N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide (PubChem CID 162702261) has the molecular formula C20H28BrFN6O3S and a molecular weight of 531.45 g/mol. Its IUPAC name is N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
• PubChem CID: 162702261
• Molecular Formula: C20H28BrFN6O3S
• Molecular Weight: 531.45 g/mol
• Exact Mass: 530.11
• IUPAC Name: N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
• SMILES: CCc1nn2c(c1Br)CCC(NS(C)(=O)=O)C2COC1CCN(c2ncc(F)cn2)CC1
• InChI: InChI=1S/C20H28BrFN6O3S/c1-3-15-19(21)17-5-4-16(26-32(2,29)30)18(28(17)25-15)12-31-14-6-8-27(9-7-14)20-23-10-13(22)11-24-20/h10-11,14,16,18,26H,3-9,12H2,1-2H3
• InChIKey: SSCVFSNTYISEED-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.45
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?

The IUPAC name of N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide (CID 162702261) is N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide.

What is the SMILES notation for N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?

The canonical SMILES for N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide is CCc1nn2c(c1Br)CCC(NS(C)(=O)=O)C2COC1CCN(c2ncc(F)cn2)CC1.

What is the InChIKey of N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?

The InChIKey is SSCVFSNTYISEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrFN6O3S/c1-3-15-19(21)17-5-4-16(26-32(2,29)30)18(28(17)25-15)12-31-14-6-8-27(9-7-14)20-23-10-13(22)11-24-20/h10-11,14,16,18,26H,3-9,12H2,1-2H3.

What are the key properties of N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide?

N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide has a molecular weight of 531.45 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-2-ethyl-7-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide is sourced from PubChem (CID 162702261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).