[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone

C22H20F2N6O — CID 164829650

About [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone (PubChem CID 164829650) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone.

Molecular Properties

• Compound Name: [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
• PubChem CID: 164829650
• Molecular Formula: C22H20F2N6O
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.17
• IUPAC Name: [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
• SMILES: [C-]#[N+]c1cc(N2CC3CC(C(=O)N4N=CCC4c4cc(F)cc(F)c4)CC3C2)ncn1
• InChI: InChI=1S/C22H20F2N6O/c1-25-20-9-21(27-12-26-20)29-10-15-4-14(5-16(15)11-29)22(31)30-19(2-3-28-30)13-6-17(23)8-18(24)7-13/h3,6-9,12,14-16,19H,2,4-5,10-11H2
• InChIKey: CLXFMIPTBLPVDN-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 66.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone (CID 164829650) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone.

What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone is [C-]#[N+]c1cc(N2CC3CC(C(=O)N4N=CCC4c4cc(F)cc(F)c4)CC3C2)ncn1.

What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

The InChIKey is CLXFMIPTBLPVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-25-20-9-21(27-12-26-20)29-10-15-4-14(5-16(15)11-29)22(31)30-19(2-3-28-30)13-6-17(23)8-18(24)7-13/h3,6-9,12,14-16,19H,2,4-5,10-11H2.

What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone is sourced from PubChem (CID 164829650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).