[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-(1,2,2-trifluoroethyl)carbamic acid

C32H31ClF3N7O5 — CID 175566872

IUPAC[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-(1,2,2-trifluoroethyl)carbamic acid
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CN(C(=O)O)C(F)C(F)F)cc1
InChIInChI=1S/C32H31ClF3N7O5/c1-40-27(20-4-2-19(3-5-20)14-43(31(45)46)29(36)28(34)35)25-26(39-40)30(44)42(17-38-25)16-32(47)8-10-41(11-9-32)15-22-7-6-21(12-23(22)33)24-13-37-18-48-24/h2-7,12-13,17-18,28-29,47H,8-11,14-16H2,1H3,(H,45,46)
InChIKeyBUFITNZXXAEIHQ-UHFFFAOYSA-N
MW686.09 g/mol
LogP5.17
Rot. Bonds10

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-(1,2,2-trifluoroethyl)carbamic acid

[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-(1,2,2-trifluoroethyl)carbamic acid (PubChem CID 175566872) has the molecular formula C32H31ClF3N7O5 and a molecular weight of 686.09 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-(1,2,2-trifluoroethyl)carbamic acid.

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-(1,2,2-trifluoroethyl)carbamic acid
PubChem CID175566872
Molecular FormulaC32H31ClF3N7O5
Molecular Weight686.09 g/mol
Exact Mass685.20
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-(1,2,2-trifluoroethyl)carbamic acid
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CN(C(=O)O)C(F)C(F)F)cc1
InChIInChI=1S/C32H31ClF3N7O5/c1-40-27(20-4-2-19(3-5-20)14-43(31(45)46)29(36)28(34)35)25-26(39-40)30(44)42(17-38-25)16-32(47)8-10-41(11-9-32)15-22-7-6-21(12-23(22)33)24-13-37-18-48-24/h2-7,12-13,17-18,28-29,47H,8-11,14-16H2,1H3,(H,45,46)
InChIKeyBUFITNZXXAEIHQ-UHFFFAOYSA-N
XLogP5.17
TPSA142.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.09
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [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-(1,2,2-trifluoroethyl)carbamic acid with MolForge

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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-(1,2,2-trifluoroethyl)carbamic acid?
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-(1,2,2-trifluoroethyl)carbamic acid (CID 175566872) 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-(1,2,2-trifluoroethyl)carbamic acid.
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-(1,2,2-trifluoroethyl)carbamic acid?
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-(1,2,2-trifluoroethyl)carbamic acid is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5cnco5)cc4Cl)CC3)cnc2c1-c1ccc(CN(C(=O)O)C(F)C(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-(1,2,2-trifluoroethyl)carbamic acid?
The InChIKey is BUFITNZXXAEIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N7O5/c1-40-27(20-4-2-19(3-5-20)14-43(31(45)46)29(36)28(34)35)25-26(39-40)30(44)42(17-38-25)16-32(47)8-10-41(11-9-32)15-22-7-6-21(12-23(22)33)24-13-37-18-48-24/h2-7,12-13,17-18,28-29,47H,8-11,14-16H2,1H3,(H,45,46).
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-(1,2,2-trifluoroethyl)carbamic acid?
[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-(1,2,2-trifluoroethyl)carbamic acid has a molecular weight of 686.09 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 175566872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).