N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C20H21F3IN6O2PS — CID 134438650

About N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134438650) has the molecular formula C20H21F3IN6O2PS and a molecular weight of 624.37 g/mol. Its IUPAC name is N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 134438650
• Molecular Formula: C20H21F3IN6O2PS
• Molecular Weight: 624.37 g/mol
• Exact Mass: 624.02
• IUPAC Name: N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: CSN(C)c1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2c1c(=O)n(C)n2PI
• InChI: InChI=1S/C20H21F3IN6O2PS/c1-28-19(32)16-13(9-15(26-17(16)30(28)33-24)27-18(31)10-4-5-10)25-12-7-6-11(20(21,22)23)8-14(12)29(2)34-3/h6-10,33H,4-5H2,1-3H3,(H2,25,26,27,31)
• InChIKey: TXQLTWIFRIAFCX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.37
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134438650) is N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CSN(C)c1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2c1c(=O)n(C)n2PI.

What is the InChIKey of N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is TXQLTWIFRIAFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3IN6O2PS/c1-28-19(32)16-13(9-15(26-17(16)30(28)33-24)27-18(31)10-4-5-10)25-12-7-6-11(20(21,22)23)8-14(12)29(2)34-3/h6-10,33H,4-5H2,1-3H3,(H2,25,26,27,31).

What are the key properties of N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 624.37 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]-3-oxopyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134438650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).