6-chloro-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

C30H33ClF3N5O4S — CID 10283088

About 6-chloro-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

6-chloro-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 10283088) has the molecular formula C30H33ClF3N5O4S and a molecular weight of 652.14 g/mol. Its IUPAC name is 6-chloro-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 Name: 6-chloro-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: 10283088
• Molecular Formula: C30H33ClF3N5O4S
• Molecular Weight: 652.14 g/mol
• Exact Mass: 651.19
• IUPAC Name: 6-chloro-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
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
• InChI: InChI=1S/C30H33ClF3N5O4S/c1-44(41,42)37-16-11-25-24(18-37)29(20-3-5-21(6-4-20)30(32,33)34)35-38(25)13-2-12-36-14-9-23(10-15-36)39-26-17-22(31)7-8-27(26)43-19-28(39)40/h3-8,17,23H,2,9-16,18-19H2,1H3
• InChIKey: SRBWXNQHBPHNCM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.14
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-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 6-chloro-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 10283088) is 6-chloro-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 6-chloro-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 6-chloro-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 CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1.

What is the InChIKey of 6-chloro-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 SRBWXNQHBPHNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O4S/c1-44(41,42)37-16-11-25-24(18-37)29(20-3-5-21(6-4-20)30(32,33)34)35-38(25)13-2-12-36-14-9-23(10-15-36)39-26-17-22(31)7-8-27(26)43-19-28(39)40/h3-8,17,23H,2,9-16,18-19H2,1H3.

What are the key properties of 6-chloro-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?

6-chloro-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 652.14 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-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 10283088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).