[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C23H31F2N3O2 — CID 90215307

IUPAC[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C1
InChIInChI=1S/C23H31F2N3O2/c1-21(2)8-16-9-22(3,11-21)12-28(16)20(29)17-6-7-18(27-13-23(24,25)14-27)19(26-17)30-10-15-4-5-15/h6-7,15-16H,4-5,8-14H2,1-3H3/t16-,22-/m1/s1
InChIKeyDMJFIKAISKBQHN-OPAMFIHVSA-N
MW419.52 g/mol
LogP4.37
Rot. Bonds5

About [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 90215307) has the molecular formula C23H31F2N3O2 and a molecular weight of 419.52 g/mol. Its IUPAC name is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID90215307
Molecular FormulaC23H31F2N3O2
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C1
InChIInChI=1S/C23H31F2N3O2/c1-21(2)8-16-9-22(3,11-21)12-28(16)20(29)17-6-7-18(27-13-23(24,25)14-27)19(26-17)30-10-15-4-5-15/h6-7,15-16H,4-5,8-14H2,1-3H3/t16-,22-/m1/s1
InChIKeyDMJFIKAISKBQHN-OPAMFIHVSA-N
XLogP4.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 90215307) is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C1.
What is the InChIKey of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is DMJFIKAISKBQHN-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H31F2N3O2/c1-21(2)8-16-9-22(3,11-21)12-28(16)20(29)17-6-7-18(27-13-23(24,25)14-27)19(26-17)30-10-15-4-5-15/h6-7,15-16H,4-5,8-14H2,1-3H3/t16-,22-/m1/s1.
What are the key properties of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 419.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 90215307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).