3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium

C20H16F5N4O3+ — CID 167482854

IUPAC3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium
SMILESCOC(F)(F)COC1COc2ccccc2C1C#[N+]c1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C20H16F5N4O3/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/h2-6,10,13,15H,8-9H2,1H3,(H,27,28,29)/q+1
InChIKeyOJQAYRIWILXYEK-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.74
Rot. Bonds4

About 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium

3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium (PubChem CID 167482854) has the molecular formula C20H16F5N4O3+ and a molecular weight of 455.36 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium.

Molecular Properties

Compound Name3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium
PubChem CID167482854
Molecular FormulaC20H16F5N4O3+
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC Name3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium
SMILESCOC(F)(F)COC1COc2ccccc2C1C#[N+]c1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C20H16F5N4O3/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/h2-6,10,13,15H,8-9H2,1H3,(H,27,28,29)/q+1
InChIKeyOJQAYRIWILXYEK-UHFFFAOYSA-N
XLogP4.74
TPSA73.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium with MolForge

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Related Compounds

(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
1-[3-(2,2-difluoro-2-methoxyethoxy)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methanimine
CID 167482683
4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-ol
CID 167482548
N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482729
(Z)-1-[3-[2-methyl-2-(trifluoromethoxy)propoxy]-3,4-dihydro-2H-chromen-4-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
CID 167482719
N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482675
3-(3,4-dihydro-2H-chromen-3-yloxy)-2,2-dimethylpropanenitrile;6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482877
N-[(3R,4S)-3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837757
(3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine
CID 163236260
N-[(3S,4S)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838120
1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carbonitrile
CID 156838162
N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661543

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium?
The IUPAC name of 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium (CID 167482854) is 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium.
What is the SMILES notation for 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium?
The canonical SMILES for 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium is COC(F)(F)COC1COc2ccccc2C1C#[N+]c1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium?
The InChIKey is OJQAYRIWILXYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N4O3/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/h2-6,10,13,15H,8-9H2,1H3,(H,27,28,29)/q+1.
What are the key properties of 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium?
3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium has a molecular weight of 455.36 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-methoxyethoxy)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-chromene-4-carbonitrilium is sourced from PubChem (CID 167482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).