6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile

C22H18F2IN12OP — CID 134512793

About 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile

6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile (PubChem CID 134512793) has the molecular formula C22H18F2IN12OP and a molecular weight of 662.34 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile
• PubChem CID: 134512793
• Molecular Formula: C22H18F2IN12OP
• Molecular Weight: 662.34 g/mol
• Exact Mass: 662.05
• IUPAC Name: 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cnc(C)c(C#N)n3)nc3c2nc(C(F)F)n3PI)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C22H18F2IN12OP/c1-10-14(8-26)29-16(9-27-10)30-15-7-13(17-21(31-15)37(39-25)22(32-17)19(23)24)28-12-6-4-5-11(18(12)38-3)20-33-35-36(2)34-20/h4-7,9,19,39H,1-3H3,(H2,28,29,30,31)
• InChIKey: HLLNEFRJYQUBKL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 157.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.34
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile (CID 134512793) is 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile.

What is the SMILES notation for 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile is COc1c(Nc2cc(Nc3cnc(C)c(C#N)n3)nc3c2nc(C(F)F)n3PI)cccc1-c1nnn(C)n1.

What is the InChIKey of 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile?

The InChIKey is HLLNEFRJYQUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2IN12OP/c1-10-14(8-26)29-16(9-27-10)30-15-7-13(17-21(31-15)37(39-25)22(32-17)19(23)24)28-12-6-4-5-11(18(12)38-3)20-33-35-36(2)34-20/h4-7,9,19,39H,1-3H3,(H2,28,29,30,31).

What are the key properties of 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile?

6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile has a molecular weight of 662.34 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyrazine-2-carbonitrile is sourced from PubChem (CID 134512793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).