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

C27H35FN6O2 — CID 172636995

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

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636995) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]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-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• PubChem CID: 172636995
• Molecular Formula: C27H35FN6O2
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.28
• IUPAC Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• SMILES: CC[C@H]1CN(C(C)c2ccc(F)cc2C(C)O)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
• InChI: InChI=1S/C27H35FN6O2/c1-6-20-15-34(24-13-26(36)31(5)25-16-32(11-10-29)30-27(24)25)21(7-2)14-33(20)17(3)22-9-8-19(28)12-23(22)18(4)35/h8-9,12-13,16-18,20-21,35H,6-7,11,14-15H2,1-5H3/t17?,18?,20-,21+/m1/s1
• InChIKey: DZPGUIOLKAMNIQ-FMFRFZGHSA-N
• XLogP: 3.89
• TPSA: 90.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]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-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636995) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]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-[4-fluoro-2-(1-hydroxyethyl)phenyl]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-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(F)cc2C(C)O)[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-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The InChIKey is DZPGUIOLKAMNIQ-FMFRFZGHSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-6-20-15-34(24-13-26(36)31(5)25-16-32(11-10-29)30-27(24)25)21(7-2)14-33(20)17(3)22-9-8-19(28)12-23(22)18(4)35/h8-9,12-13,16-18,20-21,35H,6-7,11,14-15H2,1-5H3/t17?,18?,20-,21+/m1/s1.

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

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 494.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 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-[4-fluoro-2-(1-hydroxyethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).