1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone

C30H28FN5O2 — CID 159560625

About 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone

1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone (PubChem CID 159560625) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone
• PubChem CID: 159560625
• Molecular Formula: C30H28FN5O2
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3onc(N)c3c2)n1
• InChI: InChI=1S/C30H28FN5O2/c1-18-13-26(36(34-18)23-10-12-28-24(16-23)30(32)35-38-28)27(37)15-22-14-21(9-11-25(22)31)29(33-17-19-7-8-19)20-5-3-2-4-6-20/h2-6,9-14,16,19,29,33H,7-8,15,17H2,1H3,(H2,32,35)
• InChIKey: RYIVEMAGIMKKCL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

The IUPAC name of 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone (CID 159560625) is 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone.

What is the SMILES notation for 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

The canonical SMILES for 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone is Cc1cc(C(=O)Cc2cc(C(NCC3CC3)c3ccccc3)ccc2F)n(-c2ccc3onc(N)c3c2)n1.

What is the InChIKey of 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

The InChIKey is RYIVEMAGIMKKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-18-13-26(36(34-18)23-10-12-28-24(16-23)30(32)35-38-28)27(37)15-22-14-21(9-11-25(22)31)29(33-17-19-7-8-19)20-5-3-2-4-6-20/h2-6,9-14,16,19,29,33H,7-8,15,17H2,1H3,(H2,32,35).

What are the key properties of 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone?

1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone has a molecular weight of 509.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 159560625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).