2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C25H26F4N7OP — CID 143750679

About 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 143750679) has the molecular formula C25H26F4N7OP and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
• PubChem CID: 143750679
• Molecular Formula: C25H26F4N7OP
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
• SMILES: O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(CC(F)F)c(PC(F)F)cc3C2)n1
• InChI: InChI=1S/C25H26F4N7OP/c26-22(27)11-15-9-16-13-36(14-17(16)10-21(15)38-24(28)29)25-32-4-1-18(34-25)23(37)33-19-12-31-3-2-20(19)35-7-5-30-6-8-35/h1-4,9-10,12,22,24,30,38H,5-8,11,13-14H2,(H,33,37)
• InChIKey: UQAPABQJAWLCMS-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

The IUPAC name of 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 143750679) is 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

The canonical SMILES for 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(CC(F)F)c(PC(F)F)cc3C2)n1.

What is the InChIKey of 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

The InChIKey is UQAPABQJAWLCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N7OP/c26-22(27)11-15-9-16-13-36(14-17(16)10-21(15)38-24(28)29)25-32-4-1-18(34-25)23(37)33-19-12-31-3-2-20(19)35-7-5-30-6-8-35/h1-4,9-10,12,22,24,30,38H,5-8,11,13-14H2,(H,33,37).

What are the key properties of 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?

2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,2-difluoroethyl)-6-(difluoromethylphosphanyl)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 143750679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).