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

C31H36F3N5O4S — CID 10189472

IUPAC5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2
InChIInChI=1S/C31H36F3N5O4S/c1-21-5-3-6-27-30(21)39(28(40)20-43-27)24-11-16-36(17-12-24)14-4-15-38-26-13-18-37(44(2,41)42)19-25(26)29(35-38)22-7-9-23(10-8-22)31(32,33)34/h3,5-10,24H,4,11-20H2,1-2H3
InChIKeyRESXFZPYLTYNJX-UHFFFAOYSA-N
MW631.72 g/mol
LogP4.48
Rot. Bonds7

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

5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 10189472) has the molecular formula C31H36F3N5O4S and a molecular weight of 631.72 g/mol. Its IUPAC name is 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID10189472
Molecular FormulaC31H36F3N5O4S
Molecular Weight631.72 g/mol
Exact Mass631.24
IUPAC Name5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2
InChIInChI=1S/C31H36F3N5O4S/c1-21-5-3-6-27-30(21)39(28(40)20-43-27)24-11-16-36(17-12-24)14-4-15-38-26-13-18-37(44(2,41)42)19-25(26)29(35-38)22-7-9-23(10-8-22)31(32,33)34/h3,5-10,24H,4,11-20H2,1-2H3
InChIKeyRESXFZPYLTYNJX-UHFFFAOYSA-N
XLogP4.48
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.72
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one (CID 10189472) is 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2.
What is the InChIKey of 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is RESXFZPYLTYNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4S/c1-21-5-3-6-27-30(21)39(28(40)20-43-27)24-11-16-36(17-12-24)14-4-15-38-26-13-18-37(44(2,41)42)19-25(26)29(35-38)22-7-9-23(10-8-22)31(32,33)34/h3,5-10,24H,4,11-20H2,1-2H3.
What are the key properties of 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 631.72 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10189472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).