[(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C21H20F2N6O — CID 167161480

IUPAC[(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1C[C@H]1F)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccncc4F)cc13)C2
InChIInChI=1S/C21H20F2N6O/c22-16-5-14(16)21(30)29-11-1-2-12(29)9-28(8-11)20-15-6-18(27-19(15)25-10-26-20)13-3-4-24-7-17(13)23/h3-4,6-7,10-12,14,16H,1-2,5,8-9H2,(H,25,26,27)/t11?,12?,14?,16-/m1/s1
InChIKeyLYNJRLAGQFQQDU-PGGGXIFMSA-N
MW410.43 g/mol
LogP2.70
Rot. Bonds3

About [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167161480) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID167161480
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name[(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1C[C@H]1F)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccncc4F)cc13)C2
InChIInChI=1S/C21H20F2N6O/c22-16-5-14(16)21(30)29-11-1-2-12(29)9-28(8-11)20-15-6-18(27-19(15)25-10-26-20)13-3-4-24-7-17(13)23/h3-4,6-7,10-12,14,16H,1-2,5,8-9H2,(H,25,26,27)/t11?,12?,14?,16-/m1/s1
InChIKeyLYNJRLAGQFQQDU-PGGGXIFMSA-N
XLogP2.70
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 167161480) is [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1C[C@H]1F)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccncc4F)cc13)C2.
What is the InChIKey of [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is LYNJRLAGQFQQDU-PGGGXIFMSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-16-5-14(16)21(30)29-11-1-2-12(29)9-28(8-11)20-15-6-18(27-19(15)25-10-26-20)13-3-4-24-7-17(13)23/h3-4,6-7,10-12,14,16H,1-2,5,8-9H2,(H,25,26,27)/t11?,12?,14?,16-/m1/s1.
What are the key properties of [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 410.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-fluorocyclopropyl]-[3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 167161480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).