(2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol

C22H19ClN6O2 — CID 170430454

About (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol

(2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol (PubChem CID 170430454) has the molecular formula C22H19ClN6O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol
• PubChem CID: 170430454
• Molecular Formula: C22H19ClN6O2
• Molecular Weight: 434.89 g/mol
• Exact Mass: 434.13
• IUPAC Name: (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@@H](C)CO)c5)nc4c3Cl)cc2[nH]1
• InChI: InChI=1S/C22H19ClN6O2/c1-12(11-30)29-10-14(8-25-29)19-9-24-17-5-6-20(21(23)22(17)28-19)31-15-3-4-16-18(7-15)27-13(2)26-16/h3-10,12,30H,11H2,1-2H3,(H,26,27)/t12-/m0/s1
• InChIKey: DKYGGMFHOKZSRT-LBPRGKRZSA-N
• XLogP: 4.68
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.89
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol?

The IUPAC name of (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol (CID 170430454) is (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@@H](C)CO)c5)nc4c3Cl)cc2[nH]1.

What is the InChIKey of (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol?

The InChIKey is DKYGGMFHOKZSRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClN6O2/c1-12(11-30)29-10-14(8-25-29)19-9-24-17-5-6-20(21(23)22(17)28-19)31-15-3-4-16-18(7-15)27-13(2)26-16/h3-10,12,30H,11H2,1-2H3,(H,26,27)/t12-/m0/s1.

What are the key properties of (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol?

(2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol has a molecular weight of 434.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 170430454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).