2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol

C25H28N4O2S — CID 166525295

IUPAC2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
SMILESCN1CC(C)([C@@](O)(c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)c2ccc3sccc3c2)C1
InChIInChI=1S/C25H28N4O2S/c1-23(2,30)22-11-20(27-28-22)17-10-19(13-26-12-17)25(31,24(3)14-29(4)15-24)18-5-6-21-16(9-18)7-8-32-21/h5-13,30-31H,14-15H2,1-4H3,(H,27,28)/t25-/m0/s1
InChIKeyARLMJGFGVYGSBU-VWLOTQADSA-N
MW448.59 g/mol
LogP4.10
Rot. Bonds5

About 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol

2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol (PubChem CID 166525295) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
PubChem CID166525295
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
SMILESCN1CC(C)([C@@](O)(c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)c2ccc3sccc3c2)C1
InChIInChI=1S/C25H28N4O2S/c1-23(2,30)22-11-20(27-28-22)17-10-19(13-26-12-17)25(31,24(3)14-29(4)15-24)18-5-6-21-16(9-18)7-8-32-21/h5-13,30-31H,14-15H2,1-4H3,(H,27,28)/t25-/m0/s1
InChIKeyARLMJGFGVYGSBU-VWLOTQADSA-N
XLogP4.10
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The IUPAC name of 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol (CID 166525295) is 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol is CN1CC(C)([C@@](O)(c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)c2ccc3sccc3c2)C1.
What is the InChIKey of 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The InChIKey is ARLMJGFGVYGSBU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-23(2,30)22-11-20(27-28-22)17-10-19(13-26-12-17)25(31,24(3)14-29(4)15-24)18-5-6-21-16(9-18)7-8-32-21/h5-13,30-31H,14-15H2,1-4H3,(H,27,28)/t25-/m0/s1.
What are the key properties of 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol has a molecular weight of 448.59 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(R)-1-benzothiophen-5-yl-(1,3-dimethylazetidin-3-yl)-hydroxymethyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 166525295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).