3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H33ClF2N2O4 — CID 162615062

About 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 162615062) has the molecular formula C27H33ClF2N2O4 and a molecular weight of 523.02 g/mol. Its IUPAC name is 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 162615062
• Molecular Formula: C27H33ClF2N2O4
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC[C@@]1(c2ccc(OCC(C)(C)C)c(Cl)c2)NC(=O)N(C23CC(C(=O)O)(C2)C3)C=C1C1CC(F)(F)C1
• InChI: InChI=1S/C27H33ClF2N2O4/c1-5-27(17-6-7-20(19(28)8-17)36-15-23(2,3)4)18(16-9-26(29,30)10-16)11-32(22(35)31-27)25-12-24(13-25,14-25)21(33)34/h6-8,11,16H,5,9-10,12-15H2,1-4H3,(H,31,35)(H,33,34)/t24?,25?,27-/m0/s1
• InChIKey: WESJWDJRDMHGKV-ONJSCSTBSA-N
• XLogP: 6.33
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 162615062) is 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC[C@@]1(c2ccc(OCC(C)(C)C)c(Cl)c2)NC(=O)N(C23CC(C(=O)O)(C2)C3)C=C1C1CC(F)(F)C1.

What is the InChIKey of 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is WESJWDJRDMHGKV-ONJSCSTBSA-N. The full InChI is InChI=1S/C27H33ClF2N2O4/c1-5-27(17-6-7-20(19(28)8-17)36-15-23(2,3)4)18(16-9-26(29,30)10-16)11-32(22(35)31-27)25-12-24(13-25,14-25)21(33)34/h6-8,11,16H,5,9-10,12-15H2,1-4H3,(H,31,35)(H,33,34)/t24?,25?,27-/m0/s1.

What are the key properties of 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 523.02 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 162615062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).