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

C27H35FN6O3 — CID 172636957

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

2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 172636957) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• PubChem CID: 172636957
• Molecular Formula: C27H35FN6O3
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• SMILES: CC[C@H]1CN([C@@H](C)c2ccc(F)cc2OC)[C@H](CC)CN1c1cc(=O)n(CCO)c2cn(CC#N)nc12
• InChI: InChI=1S/C27H35FN6O3/c1-5-20-16-34(21(6-2)15-33(20)18(3)22-8-7-19(28)13-25(22)37-4)23-14-26(36)32(11-12-35)24-17-31(10-9-29)30-27(23)24/h7-8,13-14,17-18,20-21,35H,5-6,10-12,15-16H2,1-4H3/t18-,20+,21-/m0/s1
• InChIKey: NWPYNINQWJTWFC-TYPHKJRUSA-N
• XLogP: 3.30
• TPSA: 99.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 172636957) is 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

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

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

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

The InChIKey is NWPYNINQWJTWFC-TYPHKJRUSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-5-20-16-34(21(6-2)15-33(20)18(3)22-8-7-19(28)13-25(22)37-4)23-14-26(36)32(11-12-35)24-17-31(10-9-29)30-27(23)24/h7-8,13-14,17-18,20-21,35H,5-6,10-12,15-16H2,1-4H3/t18-,20+,21-/m0/s1.

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

2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 510.61 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 172636957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).