2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide

C33H39F3N6O5S — CID 24994394

IUPAC2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccccc4O)c3)nn2CCCN2CCC3(CCNC3=O)CC2)C1
InChIInChI=1S/C33H39F3N6O5S/c1-48(46,47)41-16-9-27-25(21-41)29(39-42(27)15-4-14-40-17-11-32(12-18-40)10-13-37-31(32)45)22-7-8-26(33(34,35)36)23(19-22)20-38-30(44)24-5-2-3-6-28(24)43/h2-3,5-8,19,43H,4,9-18,20-21H2,1H3,(H,37,45)(H,38,44)
InChIKeyMOIVFPRDYPUXQD-UHFFFAOYSA-N
MW688.77 g/mol
LogP3.51
Rot. Bonds9

About 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide

2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 24994394) has the molecular formula C33H39F3N6O5S and a molecular weight of 688.77 g/mol. Its IUPAC name is 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID24994394
Molecular FormulaC33H39F3N6O5S
Molecular Weight688.77 g/mol
Exact Mass688.27
IUPAC Name2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccccc4O)c3)nn2CCCN2CCC3(CCNC3=O)CC2)C1
InChIInChI=1S/C33H39F3N6O5S/c1-48(46,47)41-16-9-27-25(21-41)29(39-42(27)15-4-14-40-17-11-32(12-18-40)10-13-37-31(32)45)22-7-8-26(33(34,35)36)23(19-22)20-38-30(44)24-5-2-3-6-28(24)43/h2-3,5-8,19,43H,4,9-18,20-21H2,1H3,(H,37,45)(H,38,44)
InChIKeyMOIVFPRDYPUXQD-UHFFFAOYSA-N
XLogP3.51
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.77
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide (CID 24994394) is 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)c4ccccc4O)c3)nn2CCCN2CCC3(CCNC3=O)CC2)C1.
What is the InChIKey of 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is MOIVFPRDYPUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O5S/c1-48(46,47)41-16-9-27-25(21-41)29(39-42(27)15-4-14-40-17-11-32(12-18-40)10-13-37-31(32)45)22-7-8-26(33(34,35)36)23(19-22)20-38-30(44)24-5-2-3-6-28(24)43/h2-3,5-8,19,43H,4,9-18,20-21H2,1H3,(H,37,45)(H,38,44).
What are the key properties of 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide?
2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 688.77 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[5-[5-methylsulfonyl-1-[3-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 24994394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).