N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H25N5O3 — CID 91824953

About N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91824953) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91824953
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(Oc4ccccn4)cn3)C2)cc1
• InChI: InChI=1S/C23H25N5O3/c1-16(27-17(2)29)18-6-8-19(9-7-18)30-20-10-12-28(15-20)23-25-13-21(14-26-23)31-22-5-3-4-11-24-22/h3-9,11,13-14,16,20H,10,12,15H2,1-2H3,(H,27,29)/t16-,20+/m0/s1
• InChIKey: XYIHIFVRGFZRFF-OXJNMPFZSA-N
• XLogP: 3.52
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91824953) is N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(Oc4ccccn4)cn3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is XYIHIFVRGFZRFF-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16(27-17(2)29)18-6-8-19(9-7-18)30-20-10-12-28(15-20)23-25-13-21(14-26-23)31-22-5-3-4-11-24-22/h3-9,11,13-14,16,20H,10,12,15H2,1-2H3,(H,27,29)/t16-,20+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 419.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-(5-pyridin-2-yloxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91824953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).