[(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C22H20F4N6O — CID 167161473

IUPAC[(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccnc(C(F)(F)F)c4)cc13)C2
InChIInChI=1S/C22H20F4N6O/c23-16-6-14(16)21(33)32-12-1-2-13(32)9-31(8-12)20-15-7-17(30-19(15)28-10-29-20)11-3-4-27-18(5-11)22(24,25)26/h3-5,7,10,12-14,16H,1-2,6,8-9H2,(H,28,29,30)/t12?,13?,14-,16-/m1/s1
InChIKeyIOICBULAEJDESQ-UWTIDYAISA-N
MW460.44 g/mol
LogP3.58
Rot. Bonds3

About [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167161473) has the molecular formula C22H20F4N6O and a molecular weight of 460.44 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID167161473
Molecular FormulaC22H20F4N6O
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccnc(C(F)(F)F)c4)cc13)C2
InChIInChI=1S/C22H20F4N6O/c23-16-6-14(16)21(33)32-12-1-2-13(32)9-31(8-12)20-15-7-17(30-19(15)28-10-29-20)11-3-4-27-18(5-11)22(24,25)26/h3-5,7,10,12-14,16H,1-2,6,8-9H2,(H,28,29,30)/t12?,13?,14-,16-/m1/s1
InChIKeyIOICBULAEJDESQ-UWTIDYAISA-N
XLogP3.58
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-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 [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 167161473) is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-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 [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C([C@@H]1C[C@H]1F)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccnc(C(F)(F)F)c4)cc13)C2.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is IOICBULAEJDESQ-UWTIDYAISA-N. The full InChI is InChI=1S/C22H20F4N6O/c23-16-6-14(16)21(33)32-12-1-2-13(32)9-31(8-12)20-15-7-17(30-19(15)28-10-29-20)11-3-4-27-18(5-11)22(24,25)26/h3-5,7,10,12-14,16H,1-2,6,8-9H2,(H,28,29,30)/t12?,13?,14-,16-/m1/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-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 460.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-[2-(trifluoromethyl)-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 167161473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).