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

C28H31F3N6O5S — CID 22293640

IUPAC3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)oc4cccnc43)CC2)C1
InChIInChI=1S/C28H31F3N6O5S/c1-43(40,41)35-14-10-23-22(17-35)25(18-4-6-19(7-5-18)28(29,30)31)33-36(23)16-21(38)15-34-12-8-20(9-13-34)37-26-24(42-27(37)39)3-2-11-32-26/h2-7,11,20-21,38H,8-10,12-17H2,1H3
InChIKeyGKTVNRLXUBSJAN-UHFFFAOYSA-N
MW620.65 g/mol
LogP2.89
Rot. Bonds7

About 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 22293640) has the molecular formula C28H31F3N6O5S and a molecular weight of 620.65 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID22293640
Molecular FormulaC28H31F3N6O5S
Molecular Weight620.65 g/mol
Exact Mass620.20
IUPAC Name3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)oc4cccnc43)CC2)C1
InChIInChI=1S/C28H31F3N6O5S/c1-43(40,41)35-14-10-23-22(17-35)25(18-4-6-19(7-5-18)28(29,30)31)33-36(23)16-21(38)15-34-12-8-20(9-13-34)37-26-24(42-27(37)39)3-2-11-32-26/h2-7,11,20-21,38H,8-10,12-17H2,1H3
InChIKeyGKTVNRLXUBSJAN-UHFFFAOYSA-N
XLogP2.89
TPSA126.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 22293640) is 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)oc4cccnc43)CC2)C1.
What is the InChIKey of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is GKTVNRLXUBSJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O5S/c1-43(40,41)35-14-10-23-22(17-35)25(18-4-6-19(7-5-18)28(29,30)31)33-36(23)16-21(38)15-34-12-8-20(9-13-34)37-26-24(42-27(37)39)3-2-11-32-26/h2-7,11,20-21,38H,8-10,12-17H2,1H3.
What are the key properties of 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 620.65 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 22293640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).