(E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

C20H18F5N4O3+ — CID 167482785

IUPAC(E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
SMILESCOC(F)(F)COC1COc2ccccc2C1/C=N/c1[nH+]cnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C20H17F5N4O3/c1-30-19(21,22)9-32-15-8-31-14-5-3-2-4-11(14)13(15)7-26-17-12-6-16(20(23,24)25)29-18(12)28-10-27-17/h2-7,10,13,15H,8-9H2,1H3,(H,27,28,29)/p+1/b26-7+
InChIKeyJGBXPDIUOONITH-IOXBOXJCSA-O
MW457.38 g/mol
LogP3.90
Rot. Bonds6

About (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

(E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (PubChem CID 167482785) has the molecular formula C20H18F5N4O3+ and a molecular weight of 457.38 g/mol. Its IUPAC name is (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
PubChem CID167482785
Molecular FormulaC20H18F5N4O3+
Molecular Weight457.38 g/mol
Exact Mass457.13
IUPAC Name(E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
SMILESCOC(F)(F)COC1COc2ccccc2C1/C=N/c1[nH+]cnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C20H17F5N4O3/c1-30-19(21,22)9-32-15-8-31-14-5-3-2-4-11(14)13(15)7-26-17-12-6-16(20(23,24)25)29-18(12)28-10-27-17/h2-7,10,13,15H,8-9H2,1H3,(H,27,28,29)/p+1/b26-7+
InChIKeyJGBXPDIUOONITH-IOXBOXJCSA-O
XLogP3.90
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The IUPAC name of (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (CID 167482785) is (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.
What is the SMILES notation for (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The canonical SMILES for (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is COC(F)(F)COC1COc2ccccc2C1/C=N/c1[nH+]cnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The InChIKey is JGBXPDIUOONITH-IOXBOXJCSA-O. The full InChI is InChI=1S/C20H17F5N4O3/c1-30-19(21,22)9-32-15-8-31-14-5-3-2-4-11(14)13(15)7-26-17-12-6-16(20(23,24)25)29-18(12)28-10-27-17/h2-7,10,13,15H,8-9H2,1H3,(H,27,28,29)/p+1/b26-7+.
What are the key properties of (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
(E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine has a molecular weight of 457.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2,2-difluoro-2-methoxyethoxy)-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is sourced from PubChem (CID 167482785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).