N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide

C31H45F3N6O5S2 — CID 69080557

IUPACN-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H45F3N6O5S2/c1-22(41)35-18-23-5-8-38(9-6-23)19-25(42)20-40-28-7-10-39(47(2,43)44)21-26(28)30(36-40)24-3-4-27(31(32,33)34)29(17-24)46-16-13-37-11-14-45-15-12-37/h3-4,17,23,25,42H,5-16,18-21H2,1-2H3,(H,35,41)
InChIKeyJHEUWHWZFXULGP-UHFFFAOYSA-N
MW702.87 g/mol
LogP2.52
Rot. Bonds12

About N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide

N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide (PubChem CID 69080557) has the molecular formula C31H45F3N6O5S2 and a molecular weight of 702.87 g/mol. Its IUPAC name is N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide
PubChem CID69080557
Molecular FormulaC31H45F3N6O5S2
Molecular Weight702.87 g/mol
Exact Mass702.28
IUPAC NameN-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C31H45F3N6O5S2/c1-22(41)35-18-23-5-8-38(9-6-23)19-25(42)20-40-28-7-10-39(47(2,43)44)21-26(28)30(36-40)24-3-4-27(31(32,33)34)29(17-24)46-16-13-37-11-14-45-15-12-37/h3-4,17,23,25,42H,5-16,18-21H2,1-2H3,(H,35,41)
InChIKeyJHEUWHWZFXULGP-UHFFFAOYSA-N
XLogP2.52
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.87
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide (CID 69080557) is N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is JHEUWHWZFXULGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3N6O5S2/c1-22(41)35-18-23-5-8-38(9-6-23)19-25(42)20-40-28-7-10-39(47(2,43)44)21-26(28)30(36-40)24-3-4-27(31(32,33)34)29(17-24)46-16-13-37-11-14-45-15-12-37/h3-4,17,23,25,42H,5-16,18-21H2,1-2H3,(H,35,41).
What are the key properties of N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 702.87 g/mol, XLogP of 2.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 69080557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).