[5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C27H21FN4O2S — CID 46919605

About [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 46919605) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 46919605
• Molecular Formula: C27H21FN4O2S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.14
• IUPAC Name: [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
• InChI: InChI=1S/C27H21FN4O2S/c28-20-4-1-5-23(33)26(20)22-12-21(18-3-2-10-29-14-18)31-32(22)27(34)25-9-8-24(35-25)16-6-7-17-13-30-15-19(17)11-16/h1-11,14,22,30,33H,12-13,15H2
• InChIKey: NTOFFMAVACSJCM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 46919605) is [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F.

What is the InChIKey of [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is NTOFFMAVACSJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c28-20-4-1-5-23(33)26(20)22-12-21(18-3-2-10-29-14-18)31-32(22)27(34)25-9-8-24(35-25)16-6-7-17-13-30-15-19(17)11-16/h1-11,14,22,30,33H,12-13,15H2.

What are the key properties of [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

[5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 484.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,3-dihydro-1H-isoindol-5-yl)thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 46919605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).