2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H32F3N7O — CID 177310045

About 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 177310045) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]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-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• PubChem CID: 177310045
• Molecular Formula: C26H32F3N7O
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.26
• IUPAC Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• SMILES: CC[C@H]1CN(C(C)c2ccc(C(F)(F)F)c(C)n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
• InChI: InChI=1S/C26H32F3N7O/c1-6-18-14-36(22-12-24(37)33(5)23-15-34(11-10-30)32-25(22)23)19(7-2)13-35(18)17(4)21-9-8-20(16(3)31-21)26(27,28)29/h8-9,12,15,17-19H,6-7,11,13-14H2,1-5H3/t17?,18-,19+/m1/s1
• InChIKey: PIRIWNOJKYBALY-CPSIJMPNSA-N
• XLogP: 4.42
• TPSA: 82.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.42
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-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]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-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 177310045) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]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-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]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-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(C(F)(F)F)c(C)n2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.

What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The InChIKey is PIRIWNOJKYBALY-CPSIJMPNSA-N. The full InChI is InChI=1S/C26H32F3N7O/c1-6-18-14-36(22-12-24(37)33(5)23-15-34(11-10-30)32-25(22)23)19(7-2)13-35(18)17(4)21-9-8-20(16(3)31-21)26(27,28)29/h8-9,12,15,17-19H,6-7,11,13-14H2,1-5H3/t17?,18-,19+/m1/s1.

What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 515.58 g/mol, XLogP of 4.42, 6 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-[1-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 177310045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).