1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one

C23H18ClFN6O2 — CID 118275160

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one (PubChem CID 118275160) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one
• PubChem CID: 118275160
• Molecular Formula: C23H18ClFN6O2
• Molecular Weight: 464.89 g/mol
• Exact Mass: 464.12
• IUPAC Name: 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one
• SMILES: Cc1[nH]ncc1-c1cnc2[nH]cc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)c2n1
• InChI: InChI=1S/C23H18ClFN6O2/c1-12-15(9-28-30-12)19-10-27-23-22(29-19)16(8-26-23)13-4-5-31(21(33)7-13)20(11-32)14-2-3-17(24)18(25)6-14/h2-10,20,32H,11H2,1H3,(H,26,27)(H,28,30)/t20-/m1/s1
• InChIKey: AVYDAQXDWKTXDU-HXUWFJFHSA-N
• XLogP: 3.86
• TPSA: 112.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.89
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one?

The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one (CID 118275160) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one.

What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one?

The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one is Cc1[nH]ncc1-c1cnc2[nH]cc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)c2n1.

What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one?

The InChIKey is AVYDAQXDWKTXDU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c1-12-15(9-28-30-12)19-10-27-23-22(29-19)16(8-26-23)13-4-5-31(21(33)7-13)20(11-32)14-2-3-17(24)18(25)6-14/h2-10,20,32H,11H2,1H3,(H,26,27)(H,28,30)/t20-/m1/s1.

What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one?

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one has a molecular weight of 464.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(5-methyl-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridin-2-one is sourced from PubChem (CID 118275160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).