N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide

C25H31F2N5O3S — CID 67409997

About N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide

N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 67409997) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 67409997
• Molecular Formula: C25H31F2N5O3S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(Cc2ccc(C)c(-c3cc(CC4CC4(F)F)c4c(n3)N(C)S(=O)(=O)N4)c2)CC1
• InChI: InChI=1S/C25H31F2N5O3S/c1-15-4-5-17(14-32-8-6-20(7-9-32)28-16(2)33)10-21(15)22-12-18(11-19-13-25(19,26)27)23-24(29-22)31(3)36(34,35)30-23/h4-5,10,12,19-20,30H,6-9,11,13-14H2,1-3H3,(H,28,33)
• InChIKey: JATINOJSOYZJCR-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide (CID 67409997) is N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(C)c(-c3cc(CC4CC4(F)F)c4c(n3)N(C)S(=O)(=O)N4)c2)CC1.

What is the InChIKey of N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide?

The InChIKey is JATINOJSOYZJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-15-4-5-17(14-32-8-6-20(7-9-32)28-16(2)33)10-21(15)22-12-18(11-19-13-25(19,26)27)23-24(29-22)31(3)36(34,35)30-23/h4-5,10,12,19-20,30H,6-9,11,13-14H2,1-3H3,(H,28,33).

What are the key properties of N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide?

N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 519.62 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 67409997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).