1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone

C23H29F2N5O2 — CID 163807528

About 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone

1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone (PubChem CID 163807528) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone
• PubChem CID: 163807528
• Molecular Formula: C23H29F2N5O2
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.23
• IUPAC Name: 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone
• SMILES: CC(C)CC(NCC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ncccn1
• InChI: InChI=1S/C23H29F2N5O2/c1-15(2)10-18(21-26-8-3-9-27-21)28-11-20(31)17-6-7-19(30-13-23(24,25)14-30)22(29-17)32-12-16-4-5-16/h3,6-9,15-16,18,28H,4-5,10-14H2,1-2H3
• InChIKey: NKHYERVKLCNUFF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone?

The IUPAC name of 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone (CID 163807528) is 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone.

What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone?

The canonical SMILES for 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone is CC(C)CC(NCC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ncccn1.

What is the InChIKey of 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone?

The InChIKey is NKHYERVKLCNUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c1-15(2)10-18(21-26-8-3-9-27-21)28-11-20(31)17-6-7-19(30-13-23(24,25)14-30)22(29-17)32-12-16-4-5-16/h3,6-9,15-16,18,28H,4-5,10-14H2,1-2H3.

What are the key properties of 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone?

1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone has a molecular weight of 445.51 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-2-[(3-methyl-1-pyrimidin-2-ylbutyl)amino]ethanone is sourced from PubChem (CID 163807528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).