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

C31H45F3N6O4S — CID 162600284

IUPAC1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCCCC(O)NCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C31H45F3N6O4S/c1-3-6-28(41)35-20-23-19-22(8-9-26(23)31(32,33)34)30-25-21-38(45(2,43)44)18-12-27(25)40(36-30)15-5-13-37-16-10-24(11-17-37)39-14-4-7-29(39)42/h8-9,19,24,28,35,41H,3-7,10-18,20-21H2,1-2H3
InChIKeyVHFLCQDGEMGWLL-UHFFFAOYSA-N
MW654.80 g/mol
LogP3.57
Rot. Bonds12

About 1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-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-[(1-hydroxybutylamino)methyl]-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 162600284) has the molecular formula C31H45F3N6O4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-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-[(1-hydroxybutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID162600284
Molecular FormulaC31H45F3N6O4S
Molecular Weight654.80 g/mol
Exact Mass654.32
IUPAC Name1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCCCC(O)NCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C31H45F3N6O4S/c1-3-6-28(41)35-20-23-19-22(8-9-26(23)31(32,33)34)30-25-21-38(45(2,43)44)18-12-27(25)40(36-30)15-5-13-37-16-10-24(11-17-37)39-14-4-7-29(39)42/h8-9,19,24,28,35,41H,3-7,10-18,20-21H2,1-2H3
InChIKeyVHFLCQDGEMGWLL-UHFFFAOYSA-N
XLogP3.57
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.80
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-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-[(1-hydroxybutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 162600284) is 1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-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-[(1-hydroxybutylamino)methyl]-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-[(1-hydroxybutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CCCC(O)NCc1cc(-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-[(1-hydroxybutylamino)methyl]-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 VHFLCQDGEMGWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3N6O4S/c1-3-6-28(41)35-20-23-19-22(8-9-26(23)31(32,33)34)30-25-21-38(45(2,43)44)18-12-27(25)40(36-30)15-5-13-37-16-10-24(11-17-37)39-14-4-7-29(39)42/h8-9,19,24,28,35,41H,3-7,10-18,20-21H2,1-2H3.
What are the key properties of 1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-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-[(1-hydroxybutylamino)methyl]-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 654.80 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[(1-hydroxybutylamino)methyl]-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 162600284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).