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

C33H45F3N6O4S2 — CID 25104073

IUPAC1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC1CCCN1C(=O)CSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C33H45F3N6O4S2/c1-23-6-3-14-40(23)31(44)22-47-29-20-24(8-9-27(29)33(34,35)36)32-26-21-39(48(2,45)46)19-12-28(26)42(37-32)16-5-13-38-17-10-25(11-18-38)41-15-4-7-30(41)43/h8-9,20,23,25H,3-7,10-19,21-22H2,1-2H3
InChIKeyAMHJJJMVBWDMGX-UHFFFAOYSA-N
MW710.89 g/mol
LogP4.47
Rot. Bonds10

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

1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25104073) has the molecular formula C33H45F3N6O4S2 and a molecular weight of 710.89 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25104073
Molecular FormulaC33H45F3N6O4S2
Molecular Weight710.89 g/mol
Exact Mass710.29
IUPAC Name1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC1CCCN1C(=O)CSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C33H45F3N6O4S2/c1-23-6-3-14-40(23)31(44)22-47-29-20-24(8-9-27(29)33(34,35)36)32-26-21-39(48(2,45)46)19-12-28(26)42(37-32)16-5-13-38-17-10-25(11-18-38)41-15-4-7-30(41)43/h8-9,20,23,25H,3-7,10-19,21-22H2,1-2H3
InChIKeyAMHJJJMVBWDMGX-UHFFFAOYSA-N
XLogP4.47
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.89
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25104073) is 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CC1CCCN1C(=O)CSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F.
What is the InChIKey of 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is AMHJJJMVBWDMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N6O4S2/c1-23-6-3-14-40(23)31(44)22-47-29-20-24(8-9-27(29)33(34,35)36)32-26-21-39(48(2,45)46)19-12-28(26)42(37-32)16-5-13-38-17-10-25(11-18-38)41-15-4-7-30(41)43/h8-9,20,23,25H,3-7,10-19,21-22H2,1-2H3.
What are the key properties of 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 710.89 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25104073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).