1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

C31H34F4N4O4S2 — CID 10305182

IUPAC1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c(CO)sc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C31H34F4N4O4S2/c1-45(42,43)38-13-10-26-25(17-38)30(20-2-4-21(5-3-20)31(33,34)35)36-39(26)16-23(41)15-37-11-8-19(9-12-37)29-24-7-6-22(32)14-27(24)44-28(29)18-40/h2-7,14,19,23,40-41H,8-13,15-18H2,1H3
InChIKeyXXANVSHQSMMRKG-UHFFFAOYSA-N
MW666.76 g/mol
LogP4.97
Rot. Bonds8

About 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 10305182) has the molecular formula C31H34F4N4O4S2 and a molecular weight of 666.76 g/mol. Its IUPAC name is 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID10305182
Molecular FormulaC31H34F4N4O4S2
Molecular Weight666.76 g/mol
Exact Mass666.20
IUPAC Name1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c(CO)sc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C31H34F4N4O4S2/c1-45(42,43)38-13-10-26-25(17-38)30(20-2-4-21(5-3-20)31(33,34)35)36-39(26)16-23(41)15-37-11-8-19(9-12-37)29-24-7-6-22(32)14-27(24)44-28(29)18-40/h2-7,14,19,23,40-41H,8-13,15-18H2,1H3
InChIKeyXXANVSHQSMMRKG-UHFFFAOYSA-N
XLogP4.97
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.76
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 10305182) is 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c(CO)sc4cc(F)ccc34)CC2)C1.
What is the InChIKey of 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is XXANVSHQSMMRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N4O4S2/c1-45(42,43)38-13-10-26-25(17-38)30(20-2-4-21(5-3-20)31(33,34)35)36-39(26)16-23(41)15-37-11-8-19(9-12-37)29-24-7-6-22(32)14-27(24)44-28(29)18-40/h2-7,14,19,23,40-41H,8-13,15-18H2,1H3.
What are the key properties of 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 666.76 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-fluoro-2-(hydroxymethyl)-1-benzothiophen-3-yl]piperidin-1-yl]-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 10305182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).