N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane

C22H25F2IN5O2PS — CID 142329937

About N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane

N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane (PubChem CID 142329937) has the molecular formula C22H25F2IN5O2PS and a molecular weight of 619.42 g/mol. Its IUPAC name is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane.

Molecular Properties

• Compound Name: N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane
• PubChem CID: 142329937
• Molecular Formula: C22H25F2IN5O2PS
• Molecular Weight: 619.42 g/mol
• Exact Mass: 619.05
• IUPAC Name: N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane
• SMILES: CC1CC1(F)F.CSc1cc(C2CC2)ccc1Nc1cc(NC=O)nc2c1c(=O)n(C)n2PI
• InChI: InChI=1S/C18H19IN5O2PS.C4H6F2/c1-23-18(26)16-13(8-15(20-9-25)22-17(16)24(23)27-19)21-12-6-5-11(10-3-4-10)7-14(12)28-2;1-3-2-4(3,5)6/h5-10,27H,3-4H2,1-2H3,(H2,20,21,22,25);3H,2H2,1H3
• InChIKey: VQLSDTSQNGSPIE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.42
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane?

The IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane (CID 142329937) is N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane.

What is the SMILES notation for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane?

The canonical SMILES for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane is CC1CC1(F)F.CSc1cc(C2CC2)ccc1Nc1cc(NC=O)nc2c1c(=O)n(C)n2PI.

What is the InChIKey of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane?

The InChIKey is VQLSDTSQNGSPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN5O2PS.C4H6F2/c1-23-18(26)16-13(8-15(20-9-25)22-17(16)24(23)27-19)21-12-6-5-11(10-3-4-10)7-14(12)28-2;1-3-2-4(3,5)6/h5-10,27H,3-4H2,1-2H3,(H2,20,21,22,25);3H,2H2,1H3.

What are the key properties of N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane?

N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane has a molecular weight of 619.42 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyclopropyl-2-methylsulfanylanilino)-1-iodophosphanyl-2-methyl-3-oxopyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluoro-2-methylcyclopropane is sourced from PubChem (CID 142329937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).