1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C32H43F3N6O5S2 — CID 25104435

IUPAC1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H43F3N6O5S2/c1-48(44,45)39-15-9-27-25(21-39)31(36-41(27)12-3-10-37-13-7-24(8-14-37)40-11-2-4-29(40)42)23-5-6-26(32(33,34)35)28(20-23)47-22-30(43)38-16-18-46-19-17-38/h5-6,20,24H,2-4,7-19,21-22H2,1H3
InChIKeyLSWBYDIMJFGSNE-UHFFFAOYSA-N
MW712.86 g/mol
LogP3.31
Rot. Bonds10

About 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25104435) has the molecular formula C32H43F3N6O5S2 and a molecular weight of 712.86 g/mol. Its IUPAC name is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25104435
Molecular FormulaC32H43F3N6O5S2
Molecular Weight712.86 g/mol
Exact Mass712.27
IUPAC Name1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H43F3N6O5S2/c1-48(44,45)39-15-9-27-25(21-39)31(36-41(27)12-3-10-37-13-7-24(8-14-37)40-11-2-4-29(40)42)23-5-6-26(32(33,34)35)28(20-23)47-22-30(43)38-16-18-46-19-17-38/h5-6,20,24H,2-4,7-19,21-22H2,1H3
InChIKeyLSWBYDIMJFGSNE-UHFFFAOYSA-N
XLogP3.31
TPSA108.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.86
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25104435) is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is LSWBYDIMJFGSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O5S2/c1-48(44,45)39-15-9-27-25(21-39)31(36-41(27)12-3-10-37-13-7-24(8-14-37)40-11-2-4-29(40)42)23-5-6-26(32(33,34)35)28(20-23)47-22-30(43)38-16-18-46-19-17-38/h5-6,20,24H,2-4,7-19,21-22H2,1H3.
What are the key properties of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 712.86 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-methylsulfonyl-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25104435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).