ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate

C22H25F2IN5O4P — CID 142334434

About ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate

ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate (PubChem CID 142334434) has the molecular formula C22H25F2IN5O4P and a molecular weight of 619.35 g/mol. Its IUPAC name is ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate.

Molecular Properties

• Compound Name: ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate
• PubChem CID: 142334434
• Molecular Formula: C22H25F2IN5O4P
• Molecular Weight: 619.35 g/mol
• Exact Mass: 619.07
• IUPAC Name: ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate
• SMILES: CC.COC(=O)c1cccc(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3PI)c1OC
• InChI: InChI=1S/C20H19F2IN5O4P.C2H6/c1-31-15-10(20(30)32-2)4-3-5-11(15)24-12-8-13(26-19(29)9-6-7-9)25-17-14(12)27-18(16(21)22)28(17)33-23;1-2/h3-5,8-9,16,33H,6-7H2,1-2H3,(H2,24,25,26,29);1-2H3
• InChIKey: JLVYPNRMGYTGMH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.35
LogP ≤ 5	6.07
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'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate?

The IUPAC name of ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate (CID 142334434) is ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate.

What is the SMILES notation for ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate?

The canonical SMILES for ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate is CC.COC(=O)c1cccc(Nc2cc(NC(=O)C3CC3)nc3c2nc(C(F)F)n3PI)c1OC.

What is the InChIKey of ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate?

The InChIKey is JLVYPNRMGYTGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2IN5O4P.C2H6/c1-31-15-10(20(30)32-2)4-3-5-11(15)24-12-8-13(26-19(29)9-6-7-9)25-17-14(12)27-18(16(21)22)28(17)33-23;1-2/h3-5,8-9,16,33H,6-7H2,1-2H3,(H2,24,25,26,29);1-2H3.

What are the key properties of ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate?

ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate has a molecular weight of 619.35 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate is sourced from PubChem (CID 142334434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).