tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate

C27H37F2N5O4S — CID 67412146

About tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 67412146) has the molecular formula C27H37F2N5O4S and a molecular weight of 565.69 g/mol. Its IUPAC name is tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 67412146
• Molecular Formula: C27H37F2N5O4S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.25
• IUPAC Name: tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc2c(n1)N(C)S(O)(O)N2CC1CC1(F)F
• InChI: InChI=1S/C27H37F2N5O4S/c1-18-6-7-19(16-32-10-12-33(13-11-32)25(35)38-26(2,3)4)14-21(18)22-8-9-23-24(30-22)31(5)39(36,37)34(23)17-20-15-27(20,28)29/h6-9,14,20,36-37H,10-13,15-17H2,1-5H3
• InChIKey: YHCMNRMKEOGDSP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate (CID 67412146) is tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc2c(n1)N(C)S(O)(O)N2CC1CC1(F)F.

What is the InChIKey of tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate?

The InChIKey is YHCMNRMKEOGDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O4S/c1-18-6-7-19(16-32-10-12-33(13-11-32)25(35)38-26(2,3)4)14-21(18)22-8-9-23-24(30-22)31(5)39(36,37)34(23)17-20-15-27(20,28)29/h6-9,14,20,36-37H,10-13,15-17H2,1-5H3.

What are the key properties of tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 565.69 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67412146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).