(E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C23H22F3N5O — CID 126568763

About (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568763) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 126568763
• Molecular Formula: C23H22F3N5O
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.18
• IUPAC Name: (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
• SMILES: Cn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(C)(F)F)C3)cn1
• InChI: InChI=1S/C23H22F3N5O/c1-23(25,26)14-31-12-16-3-5-19(7-17(16)13-31)29-21(32)6-4-15-8-27-10-20(24)22(15)18-9-28-30(2)11-18/h3-11H,12-14H2,1-2H3,(H,29,32)/b6-4+
• InChIKey: VBOMUOUHZIWFRH-GQCTYLIASA-N
• XLogP: 4.24
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568763) is (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2c(F)cncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(C)(F)F)C3)cn1.

What is the InChIKey of (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?

The InChIKey is VBOMUOUHZIWFRH-GQCTYLIASA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-23(25,26)14-31-12-16-3-5-19(7-17(16)13-31)29-21(32)6-4-15-8-27-10-20(24)22(15)18-9-28-30(2)11-18/h3-11H,12-14H2,1-2H3,(H,29,32)/b6-4+.

What are the key properties of (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?

(E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 441.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]-3-[5-fluoro-4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).