[2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

C38H34FN7O5 — CID 127033359

About [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

[2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 127033359) has the molecular formula C38H34FN7O5 and a molecular weight of 687.73 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 127033359
• Molecular Formula: C38H34FN7O5
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.26
• IUPAC Name: [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
• SMILES: COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccc(F)cc4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
• InChI: InChI=1S/C38H34FN7O5/c1-49-32-20-25(21-33(50-2)35(32)51-3)31-22-30(42-34-23-29(43-46(31)34)24-8-5-4-6-9-24)38(48)45-18-16-44(17-19-45)37(47)28-10-7-15-40-36(28)41-27-13-11-26(39)12-14-27/h4-15,20-23H,16-19H2,1-3H3,(H,40,41)
• InChIKey: ZKGFUAKLQIJTNR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 127033359) is [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccc(F)cc4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC.

What is the InChIKey of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The InChIKey is ZKGFUAKLQIJTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN7O5/c1-49-32-20-25(21-33(50-2)35(32)51-3)31-22-30(42-34-23-29(43-46(31)34)24-8-5-4-6-9-24)38(48)45-18-16-44(17-19-45)37(47)28-10-7-15-40-36(28)41-27-13-11-26(39)12-14-27/h4-15,20-23H,16-19H2,1-3H3,(H,40,41).

What are the key properties of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

[2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 687.73 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluoroanilino)-3-pyridinyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127033359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).