7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

C22H19F4N5 — CID 142462958

IUPAC7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
SMILESFc1cnc2[nH]cc(-c3ncc4c(C(F)(F)F)cn([C@H]5CC6CCC5CC6)c4n3)c2c1
InChIInChI=1S/C22H19F4N5/c23-13-6-14-15(8-28-19(14)27-7-13)20-29-9-16-17(22(24,25)26)10-31(21(16)30-20)18-5-11-1-3-12(18)4-2-11/h6-12,18H,1-5H2,(H,27,28)/t11?,12?,18-/m0/s1
InChIKeyDICPYPXLIWZRFY-GFJXOLGBSA-N
MW429.42 g/mol
LogP5.88
Rot. Bonds2

About 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 142462958) has the molecular formula C22H19F4N5 and a molecular weight of 429.42 g/mol. Its IUPAC name is 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
PubChem CID142462958
Molecular FormulaC22H19F4N5
Molecular Weight429.42 g/mol
Exact Mass429.16
IUPAC Name7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
SMILESFc1cnc2[nH]cc(-c3ncc4c(C(F)(F)F)cn([C@H]5CC6CCC5CC6)c4n3)c2c1
InChIInChI=1S/C22H19F4N5/c23-13-6-14-15(8-28-19(14)27-7-13)20-29-9-16-17(22(24,25)26)10-31(21(16)30-20)18-5-11-1-3-12(18)4-2-11/h6-12,18H,1-5H2,(H,27,28)/t11?,12?,18-/m0/s1
InChIKeyDICPYPXLIWZRFY-GFJXOLGBSA-N
XLogP5.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523309
(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146523569
methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate
CID 146523279
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155568031
3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea
CID 163424600
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine
CID 142462930
trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 146523193
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidine
CID 135368243
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate
CID 146523231
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 142462936

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (CID 142462958) is 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is Fc1cnc2[nH]cc(-c3ncc4c(C(F)(F)F)cn([C@H]5CC6CCC5CC6)c4n3)c2c1.
What is the InChIKey of 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is DICPYPXLIWZRFY-GFJXOLGBSA-N. The full InChI is InChI=1S/C22H19F4N5/c23-13-6-14-15(8-28-19(14)27-7-13)20-29-9-16-17(22(24,25)26)10-31(21(16)30-20)18-5-11-1-3-12(18)4-2-11/h6-12,18H,1-5H2,(H,27,28)/t11?,12?,18-/m0/s1.
What are the key properties of 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?
7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 429.42 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 142462958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).