N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide

C23H25F4N3O3 — CID 91668778

About N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide

N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide (PubChem CID 91668778) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
• PubChem CID: 91668778
• Molecular Formula: C23H25F4N3O3
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.18
• IUPAC Name: N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
• SMILES: C[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
• InChI: InChI=1S/C23H25F4N3O3/c1-14(29-22(31)21(24)25)15-2-4-17(5-3-15)33-19-8-9-30(12-19)20-7-6-18(11-28-20)32-13-16-10-23(16,26)27/h2-7,11,14,16,19,21H,8-10,12-13H2,1H3,(H,29,31)/t14-,16?,19?/m0/s1
• InChIKey: ONYMAGUNQZMDCR-ASFAAARLSA-N
• XLogP: 4.22
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?

The IUPAC name of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide (CID 91668778) is N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide is C[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?

The InChIKey is ONYMAGUNQZMDCR-ASFAAARLSA-N. The full InChI is InChI=1S/C23H25F4N3O3/c1-14(29-22(31)21(24)25)15-2-4-17(5-3-15)33-19-8-9-30(12-19)20-7-6-18(11-28-20)32-13-16-10-23(16,26)27/h2-7,11,14,16,19,21H,8-10,12-13H2,1H3,(H,29,31)/t14-,16?,19?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?

N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide has a molecular weight of 467.46 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 91668778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).