(E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

C30H28FN5O4 — CID 167130304

About (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 167130304) has the molecular formula C30H28FN5O4 and a molecular weight of 541.58 g/mol. Its IUPAC name is (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 167130304
• Molecular Formula: C30H28FN5O4
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.21
• IUPAC Name: (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(C)=O)CC4)ccn2)c(OC)c1
• InChI: InChI=1S/C30H28FN5O4/c1-19(37)35-14-15-36-25(18-35)29(30(34-36)21-4-8-23(31)9-5-21)22-12-13-32-27(16-22)33-28(38)11-7-20-6-10-24(39-2)17-26(20)40-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,32,33,38)/b11-7+
• InChIKey: LCOGQLXOGFXQCY-YRNVUSSQSA-N
• XLogP: 4.78
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 167130304) is (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(C)=O)CC4)ccn2)c(OC)c1.

What is the InChIKey of (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is LCOGQLXOGFXQCY-YRNVUSSQSA-N. The full InChI is InChI=1S/C30H28FN5O4/c1-19(37)35-14-15-36-25(18-35)29(30(34-36)21-4-8-23(31)9-5-21)22-12-13-32-27(16-22)33-28(38)11-7-20-6-10-24(39-2)17-26(20)40-3/h4-13,16-17H,14-15,18H2,1-3H3,(H,32,33,38)/b11-7+.

What are the key properties of (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?

(E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 541.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 167130304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).