4-[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]pyrido[3,2-b][1,4]oxazin-3-one

C29H33F3N6O5S — CID 10233020

IUPAC4-[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]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4cccnc43)CC2)C1
InChIInChI=1S/C29H33F3N6O5S/c1-44(41,42)36-14-10-24-23(17-36)27(19-4-6-20(7-5-19)29(30,31)32)34-37(24)16-22(39)15-35-12-8-21(9-13-35)38-26(40)18-43-25-3-2-11-33-28(25)38/h2-7,11,21-22,39H,8-10,12-18H2,1H3
InChIKeyANFWDRBSMJXUMQ-UHFFFAOYSA-N
MW634.68 g/mol
LogP2.53
Rot. Bonds7

About 4-[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]pyrido[3,2-b][1,4]oxazin-3-one

4-[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]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 10233020) has the molecular formula C29H33F3N6O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is 4-[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]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-[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]pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID10233020
Molecular FormulaC29H33F3N6O5S
Molecular Weight634.68 g/mol
Exact Mass634.22
IUPAC Name4-[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]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4cccnc43)CC2)C1
InChIInChI=1S/C29H33F3N6O5S/c1-44(41,42)36-14-10-24-23(17-36)27(19-4-6-20(7-5-19)29(30,31)32)34-37(24)16-22(39)15-35-12-8-21(9-13-35)38-26(40)18-43-25-3-2-11-33-28(25)38/h2-7,11,21-22,39H,8-10,12-18H2,1H3
InChIKeyANFWDRBSMJXUMQ-UHFFFAOYSA-N
XLogP2.53
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.68
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[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]pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 4-[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]pyrido[3,2-b][1,4]oxazin-3-one (CID 10233020) is 4-[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]pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-[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]pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 4-[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]pyrido[3,2-b][1,4]oxazin-3-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4cccnc43)CC2)C1.
What is the InChIKey of 4-[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]pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is ANFWDRBSMJXUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O5S/c1-44(41,42)36-14-10-24-23(17-36)27(19-4-6-20(7-5-19)29(30,31)32)34-37(24)16-22(39)15-35-12-8-21(9-13-35)38-26(40)18-43-25-3-2-11-33-28(25)38/h2-7,11,21-22,39H,8-10,12-18H2,1H3.
What are the key properties of 4-[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]pyrido[3,2-b][1,4]oxazin-3-one?
4-[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]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 634.68 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 10233020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).