2,2-difluoroethyl N-[[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]carbamate

C32H32ClF2N7O5 — CID 175566875

IUPAC2,2-difluoroethyl N-[[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]carbamate
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC(=O)OCC(F)F)cc1
InChIInChI=1S/C32H32ClF2N7O5/c1-40-29(21-4-2-20(3-5-21)13-37-31(44)46-16-26(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)25-14-36-19-47-25/h2-7,12,14,18-19,26,45H,8-11,13,15-17H2,1H3,(H,37,44)
InChIKeyAUZFRPQSNAFVDL-UHFFFAOYSA-N
MW668.10 g/mol
LogP4.62
Rot. Bonds10

About 2,2-difluoroethyl N-[[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]carbamate

2,2-difluoroethyl N-[[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]carbamate (PubChem CID 175566875) has the molecular formula C32H32ClF2N7O5 and a molecular weight of 668.10 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[[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]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[[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]carbamate
PubChem CID175566875
Molecular FormulaC32H32ClF2N7O5
Molecular Weight668.10 g/mol
Exact Mass667.21
IUPAC Name2,2-difluoroethyl N-[[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]carbamate
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC(=O)OCC(F)F)cc1
InChIInChI=1S/C32H32ClF2N7O5/c1-40-29(21-4-2-20(3-5-21)13-37-31(44)46-16-26(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)25-14-36-19-47-25/h2-7,12,14,18-19,26,45H,8-11,13,15-17H2,1H3,(H,37,44)
InChIKeyAUZFRPQSNAFVDL-UHFFFAOYSA-N
XLogP4.62
TPSA140.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2,2-difluoroethyl N-[[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[[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]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[[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]carbamate (CID 175566875) is 2,2-difluoroethyl N-[[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]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[[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]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[[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]carbamate is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CNC(=O)OCC(F)F)cc1.
What is the InChIKey of 2,2-difluoroethyl N-[[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]carbamate?
The InChIKey is AUZFRPQSNAFVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N7O5/c1-40-29(21-4-2-20(3-5-21)13-37-31(44)46-16-26(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)25-14-36-19-47-25/h2-7,12,14,18-19,26,45H,8-11,13,15-17H2,1H3,(H,37,44).
What are the key properties of 2,2-difluoroethyl N-[[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]carbamate?
2,2-difluoroethyl N-[[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]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 2,2-difluoroethyl N-[[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]carbamate is sourced from PubChem (CID 175566875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).