7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine

C25H23ClF5N8O+ — CID 164559691

About 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine

7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine (PubChem CID 164559691) has the molecular formula C25H23ClF5N8O+ and a molecular weight of 581.96 g/mol. Its IUPAC name is 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
• PubChem CID: 164559691
• Molecular Formula: C25H23ClF5N8O+
• Molecular Weight: 581.96 g/mol
• Exact Mass: 581.16
• IUPAC Name: 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
• SMILES: [H]/N=C/C(Oc1cnc2nc(Nc3cc(CN4CCC(F)(F)C4)cc(C(F)(F)F)c3)n(C)c2c1Cl)=C1/C=NC=C[NH2+]1
• InChI: InChI=1S/C25H22ClF5N8O/c1-38-21-20(26)19(40-18(9-32)17-10-33-3-4-34-17)11-35-22(21)37-23(38)36-16-7-14(6-15(8-16)25(29,30)31)12-39-5-2-24(27,28)13-39/h3-4,6-11,32,34H,2,5,12-13H2,1H3,(H,35,36,37)/p+1/b18-17+,32-9+
• InChIKey: WQEZDDAOUZIRAS-RXGWFVIWSA-O
• XLogP: 4.58
• TPSA: 108.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.96
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine (CID 164559691) is 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine.

What is the SMILES notation for 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine is [H]/N=C/C(Oc1cnc2nc(Nc3cc(CN4CCC(F)(F)C4)cc(C(F)(F)F)c3)n(C)c2c1Cl)=C1/C=NC=C[NH2+]1.

What is the InChIKey of 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?

The InChIKey is WQEZDDAOUZIRAS-RXGWFVIWSA-O. The full InChI is InChI=1S/C25H22ClF5N8O/c1-38-21-20(26)19(40-18(9-32)17-10-33-3-4-34-17)11-35-22(21)37-23(38)36-16-7-14(6-15(8-16)25(29,30)31)12-39-5-2-24(27,28)13-39/h3-4,6-11,32,34H,2,5,12-13H2,1H3,(H,35,36,37)/p+1/b18-17+,32-9+.

What are the key properties of 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine?

7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine has a molecular weight of 581.96 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164559691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).