7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

C29H37F4N5O2 — CID 171480111

About 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (PubChem CID 171480111) has the molecular formula C29H37F4N5O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
• PubChem CID: 171480111
• Molecular Formula: C29H37F4N5O2
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.29
• IUPAC Name: 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
• SMILES: CC[C@H]1CN(C(C)c2ccc(C(F)(F)F)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(C3CCCCO3)nc12
• InChI: InChI=1S/C29H37F4N5O2/c1-5-20-16-37(21(6-2)15-36(20)18(3)22-11-10-19(13-23(22)30)29(31,32)33)24-14-26(39)35(4)25-17-38(34-28(24)25)27-9-7-8-12-40-27/h10-11,13-14,17-18,20-21,27H,5-9,12,15-16H2,1-4H3/t18?,20-,21+,27?/m1/s1
• InChIKey: XUTMCICGVBQSRC-BQSHZYLRSA-N
• XLogP: 6.03
• TPSA: 55.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?

The IUPAC name of 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (CID 171480111) is 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.

What is the SMILES notation for 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?

The canonical SMILES for 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is CC[C@H]1CN(C(C)c2ccc(C(F)(F)F)cc2F)[C@H](CC)CN1c1cc(=O)n(C)c2cn(C3CCCCO3)nc12.

What is the InChIKey of 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?

The InChIKey is XUTMCICGVBQSRC-BQSHZYLRSA-N. The full InChI is InChI=1S/C29H37F4N5O2/c1-5-20-16-37(21(6-2)15-36(20)18(3)22-11-10-19(13-23(22)30)29(31,32)33)24-14-26(39)35(4)25-17-38(34-28(24)25)27-9-7-8-12-40-27/h10-11,13-14,17-18,20-21,27H,5-9,12,15-16H2,1-4H3/t18?,20-,21+,27?/m1/s1.

What are the key properties of 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?

7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 563.64 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,5R)-2,5-diethyl-4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 171480111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).