1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine

C16H12ClF2N3O2 — CID 86705631

IUPAC1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine
SMILESCOc1cc(OC)c(F)c(/N=C/c2cnc3[nH]ccc3c2Cl)c1F
InChIInChI=1S/C16H12ClF2N3O2/c1-23-10-5-11(24-2)14(19)15(13(10)18)21-6-8-7-22-16-9(12(8)17)3-4-20-16/h3-7H,1-2H3,(H,20,22)/b21-6+
InChIKeyISYJWIFAKQNLPK-AERZKKPOSA-N
MW351.74 g/mol
LogP4.26
Rot. Bonds4

About 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine

1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine (PubChem CID 86705631) has the molecular formula C16H12ClF2N3O2 and a molecular weight of 351.74 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine
PubChem CID86705631
Molecular FormulaC16H12ClF2N3O2
Molecular Weight351.74 g/mol
Exact Mass351.06
IUPAC Name1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine
SMILESCOc1cc(OC)c(F)c(/N=C/c2cnc3[nH]ccc3c2Cl)c1F
InChIInChI=1S/C16H12ClF2N3O2/c1-23-10-5-11(24-2)14(19)15(13(10)18)21-6-8-7-22-16-9(12(8)17)3-4-20-16/h3-7H,1-2H3,(H,20,22)/b21-6+
InChIKeyISYJWIFAKQNLPK-AERZKKPOSA-N
XLogP4.26
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine?
The IUPAC name of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine (CID 86705631) is 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine.
What is the SMILES notation for 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine?
The canonical SMILES for 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine is COc1cc(OC)c(F)c(/N=C/c2cnc3[nH]ccc3c2Cl)c1F.
What is the InChIKey of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine?
The InChIKey is ISYJWIFAKQNLPK-AERZKKPOSA-N. The full InChI is InChI=1S/C16H12ClF2N3O2/c1-23-10-5-11(24-2)14(19)15(13(10)18)21-6-8-7-22-16-9(12(8)17)3-4-20-16/h3-7H,1-2H3,(H,20,22)/b21-6+.
What are the key properties of 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine?
1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine has a molecular weight of 351.74 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-(2,6-difluoro-3,5-dimethoxyphenyl)methanimine is sourced from PubChem (CID 86705631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).