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

C24H29F2N3O3 — CID 163549545

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

N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (PubChem CID 163549545) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
• PubChem CID: 163549545
• Molecular Formula: C24H29F2N3O3
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.22
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
• SMILES: CCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
• InChI: InChI=1S/C24H29F2N3O3/c1-3-23(30)28-16(2)17-4-6-19(7-5-17)32-21-10-11-29(14-21)22-9-8-20(13-27-22)31-15-18-12-24(18,25)26/h4-9,13,16,18,21H,3,10-12,14-15H2,1-2H3,(H,28,30)/t16-,18?,21+/m0/s1
• InChIKey: FHXCEJFEOBESMT-QSCSDJCXSA-N
• XLogP: 4.36
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (CID 163549545) is N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

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

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

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

The InChIKey is FHXCEJFEOBESMT-QSCSDJCXSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-3-23(30)28-16(2)17-4-6-19(7-5-17)32-21-10-11-29(14-21)22-9-8-20(13-27-22)31-15-18-12-24(18,25)26/h4-9,13,16,18,21H,3,10-12,14-15H2,1-2H3,(H,28,30)/t16-,18?,21+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide has a molecular weight of 445.51 g/mol, XLogP of 4.36, 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-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is sourced from PubChem (CID 163549545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).