[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate

C32H32ClF2N7O5 — CID 175566874

About [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate

[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate (PubChem CID 175566874) has the molecular formula C32H32ClF2N7O5 and a molecular weight of 668.10 g/mol. Its IUPAC name is [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate.

Molecular Properties

• Compound Name: [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate
• PubChem CID: 175566874
• Molecular Formula: C32H32ClF2N7O5
• Molecular Weight: 668.10 g/mol
• Exact Mass: 667.21
• IUPAC Name: [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCC(F)F)cc1
• InChI: InChI=1S/C32H32ClF2N7O5/c1-40-29(21-4-2-20(3-5-21)16-46-31(44)37-14-26(34)35)27-28(39-40)30(43)42(18-38-27)17-32(45)8-10-41(11-9-32)15-23-7-6-22(12-24(23)33)25-13-36-19-47-25/h2-7,12-13,18-19,26,45H,8-11,14-17H2,1H3,(H,37,44)
• InChIKey: OAZUZRIERUHXGE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 140.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.10
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate?

The IUPAC name of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate (CID 175566874) is [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate.

What is the SMILES notation for [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate?

The canonical SMILES for [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(COC(=O)NCC(F)F)cc1.

What is the InChIKey of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate?

The InChIKey is OAZUZRIERUHXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N7O5/c1-40-29(21-4-2-20(3-5-21)16-46-31(44)37-14-26(34)35)27-28(39-40)30(43)42(18-38-27)17-32(45)8-10-41(11-9-32)15-23-7-6-22(12-24(23)33)25-13-36-19-47-25/h2-7,12-13,18-19,26,45H,8-11,14-17H2,1H3,(H,37,44).

What are the key properties of [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate?

[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate has a molecular weight of 668.10 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 175566874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).