N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

C23H19ClN8O5 — CID 140697652

About N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (PubChem CID 140697652) has the molecular formula C23H19ClN8O5 and a molecular weight of 522.91 g/mol. Its IUPAC name is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• PubChem CID: 140697652
• Molecular Formula: C23H19ClN8O5
• Molecular Weight: 522.91 g/mol
• Exact Mass: 522.12
• IUPAC Name: N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide
• SMILES: CC(O)(C(=O)Nc1ccc2c(N)noc2c1)[C@H]1OCCN(c2nn(-c3ccnc(C#N)c3)cc2Cl)C1=O
• InChI: InChI=1S/C23H19ClN8O5/c1-23(35,22(34)28-12-2-3-15-17(9-12)37-30-19(15)26)18-21(33)31(6-7-36-18)20-16(24)11-32(29-20)14-4-5-27-13(8-14)10-25/h2-5,8-9,11,18,35H,6-7H2,1H3,(H2,26,30)(H,28,34)/t18-,23?/m0/s1
• InChIKey: ZKKFQVOJSVIEON-XNUZUHMRSA-N
• XLogP: 1.64
• TPSA: 185.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.91
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The IUPAC name of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide (CID 140697652) is N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide.

What is the SMILES notation for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The canonical SMILES for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is CC(O)(C(=O)Nc1ccc2c(N)noc2c1)[C@H]1OCCN(c2nn(-c3ccnc(C#N)c3)cc2Cl)C1=O.

What is the InChIKey of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

The InChIKey is ZKKFQVOJSVIEON-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H19ClN8O5/c1-23(35,22(34)28-12-2-3-15-17(9-12)37-30-19(15)26)18-21(33)31(6-7-36-18)20-16(24)11-32(29-20)14-4-5-27-13(8-14)10-25/h2-5,8-9,11,18,35H,6-7H2,1H3,(H2,26,30)(H,28,34)/t18-,23?/m0/s1.

What are the key properties of N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide?

N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide has a molecular weight of 522.91 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-1,2-benzoxazol-6-yl)-2-[(2R)-4-[4-chloro-1-(2-cyano-4-pyridinyl)pyrazol-3-yl]-3-oxomorpholin-2-yl]-2-hydroxypropanamide is sourced from PubChem (CID 140697652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).