2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C30H40F3N5O3S — CID 45139235

IUPAC2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(C)CC2)C1
InChIInChI=1S/C30H40F3N5O3S/c1-20-7-12-35(13-8-20)16-23(40)17-38-26-9-14-37(21(2)39)18-24(26)29(34-38)22-5-6-25(30(31,32)33)27(15-22)42-19-28(41)36-10-3-4-11-36/h5-6,15,20,23,40H,3-4,7-14,16-19H2,1-2H3
InChIKeyJZYAJDNHXDGGCE-UHFFFAOYSA-N
MW607.74 g/mol
LogP4.28
Rot. Bonds8

About 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 45139235) has the molecular formula C30H40F3N5O3S and a molecular weight of 607.74 g/mol. Its IUPAC name is 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID45139235
Molecular FormulaC30H40F3N5O3S
Molecular Weight607.74 g/mol
Exact Mass607.28
IUPAC Name2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(C)CC2)C1
InChIInChI=1S/C30H40F3N5O3S/c1-20-7-12-35(13-8-20)16-23(40)17-38-26-9-14-37(21(2)39)18-24(26)29(34-38)22-5-6-25(30(31,32)33)27(15-22)42-19-28(41)36-10-3-4-11-36/h5-6,15,20,23,40H,3-4,7-14,16-19H2,1-2H3
InChIKeyJZYAJDNHXDGGCE-UHFFFAOYSA-N
XLogP4.28
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 45139235) is 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(C)CC2)C1.
What is the InChIKey of 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is JZYAJDNHXDGGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O3S/c1-20-7-12-35(13-8-20)16-23(40)17-38-26-9-14-37(21(2)39)18-24(26)29(34-38)22-5-6-25(30(31,32)33)27(15-22)42-19-28(41)36-10-3-4-11-36/h5-6,15,20,23,40H,3-4,7-14,16-19H2,1-2H3.
What are the key properties of 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 607.74 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-acetyl-1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 45139235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).