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

C25H29F2N3O3 — CID 90315502

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

N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide (PubChem CID 90315502) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide
• PubChem CID: 90315502
• Molecular Formula: C25H29F2N3O3
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide
• SMILES: C[C@H](NC(=O)C1CC1)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1
• InChI: InChI=1S/C25H29F2N3O3/c1-16(29-24(31)18-2-3-18)17-4-6-20(7-5-17)33-22-10-11-30(14-22)23-9-8-21(13-28-23)32-15-19-12-25(19,26)27/h4-9,13,16,18-19,22H,2-3,10-12,14-15H2,1H3,(H,29,31)/t16-,19+,22?/m0/s1
• InChIKey: YIQOQZFOLTZMCV-XYYPCALBSA-N
• XLogP: 4.36
• 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	457.52
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-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide (CID 90315502) is N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide is C[C@H](NC(=O)C1CC1)c1ccc(OC2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1.

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

The InChIKey is YIQOQZFOLTZMCV-XYYPCALBSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-16(29-24(31)18-2-3-18)17-4-6-20(7-5-17)33-22-10-11-30(14-22)23-9-8-21(13-28-23)32-15-19-12-25(19,26)27/h4-9,13,16,18-19,22H,2-3,10-12,14-15H2,1H3,(H,29,31)/t16-,19+,22?/m0/s1.

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

N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide has a molecular weight of 457.52 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-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 90315502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).