1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C31H34F3N5O2S — CID 59892800

About 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 59892800) has the molecular formula C31H34F3N5O2S and a molecular weight of 597.71 g/mol. Its IUPAC name is 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 59892800
• Molecular Formula: C31H34F3N5O2S
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.24
• IUPAC Name: 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3nc4cc(C)ccc4s3)CC2)C1
• InChI: InChI=1S/C31H34F3N5O2S/c1-19-3-8-28-26(15-19)35-30(42-28)22-9-12-37(13-10-22)16-24(41)17-39-27-11-14-38(20(2)40)18-25(27)29(36-39)21-4-6-23(7-5-21)31(32,33)34/h3-8,15,22,24,41H,9-14,16-18H2,1-2H3
• InChIKey: NDQZIXUVPIARRV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 59892800) is 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3nc4cc(C)ccc4s3)CC2)C1.

What is the InChIKey of 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is NDQZIXUVPIARRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2S/c1-19-3-8-28-26(15-19)35-30(42-28)22-9-12-37(13-10-22)16-24(41)17-39-27-11-14-38(20(2)40)18-25(27)29(36-39)21-4-6-23(7-5-21)31(32,33)34/h3-8,15,22,24,41H,9-14,16-18H2,1-2H3.

What are the key properties of 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 597.71 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-hydroxy-3-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 59892800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).