methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C21H23F2N5O2 — CID 67988252

IUPACmethyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1ncc(F)c(C2CNc3ncc(F)cc32)n1
InChIInChI=1S/C21H23F2N5O2/c1-30-20(29)16-10-2-4-11(5-3-10)17(16)27-21-26-9-15(23)18(28-21)14-8-25-19-13(14)6-12(22)7-24-19/h6-7,9-11,14,16-17H,2-5,8H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,14?,16-,17-/m1/s1
InChIKeyNUWRTDXBSRVHOG-XKZFLYBJSA-N
MW415.44 g/mol
LogP3.10
Rot. Bonds4

About methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 67988252) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID67988252
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Namemethyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1ncc(F)c(C2CNc3ncc(F)cc32)n1
InChIInChI=1S/C21H23F2N5O2/c1-30-20(29)16-10-2-4-11(5-3-10)17(16)27-21-26-9-15(23)18(28-21)14-8-25-19-13(14)6-12(22)7-24-19/h6-7,9-11,14,16-17H,2-5,8H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,14?,16-,17-/m1/s1
InChIKeyNUWRTDXBSRVHOG-XKZFLYBJSA-N
XLogP3.10
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 67988252) is methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1ncc(F)c(C2CNc3ncc(F)cc32)n1.
What is the InChIKey of methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is NUWRTDXBSRVHOG-XKZFLYBJSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-30-20(29)16-10-2-4-11(5-3-10)17(16)27-21-26-9-15(23)18(28-21)14-8-25-19-13(14)6-12(22)7-24-19/h6-7,9-11,14,16-17H,2-5,8H2,1H3,(H,24,25)(H,26,27,28)/t10?,11?,14?,16-,17-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 67988252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).