2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C31H34F2N6O2 — CID 172636857

About 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636857) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• PubChem CID: 172636857
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• SMILES: CC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2OC)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
• InChI: InChI=1S/C31H34F2N6O2/c1-5-23-18-39(31(20-7-9-21(32)10-8-20)25-12-11-22(33)15-28(25)41-4)24(6-2)17-38(23)26-16-29(40)36(3)27-19-37(14-13-34)35-30(26)27/h7-12,15-16,19,23-24,31H,5-6,14,17-18H2,1-4H3/t23-,24+,31?/m0/s1
• InChIKey: IROQDFXCVCZIJO-LXDWCAIISA-N
• XLogP: 5.01
• TPSA: 79.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636857) is 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2OC)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.

What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The InChIKey is IROQDFXCVCZIJO-LXDWCAIISA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-5-23-18-39(31(20-7-9-21(32)10-8-20)25-12-11-22(33)15-28(25)41-4)24(6-2)17-38(23)26-16-29(40)36(3)27-19-37(14-13-34)35-30(26)27/h7-12,15-16,19,23-24,31H,5-6,14,17-18H2,1-4H3/t23-,24+,31?/m0/s1.

What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 560.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[(4-fluoro-2-methoxyphenyl)-(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).