N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H31FN4O2 — CID 91668983

About N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668983) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668983
• Molecular Formula: C23H31FN4O2
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.24
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CCN(CC)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F
• InChI: InChI=1S/C23H31FN4O2/c1-5-27(6-2)23-22(24)21(11-13-25-23)28-14-12-20(15-28)30-19-9-7-18(8-10-19)16(3)26-17(4)29/h7-11,13,16,20H,5-6,12,14-15H2,1-4H3,(H,26,29)/t16-,20+/m0/s1
• InChIKey: HTZLAHPNOPJQHG-OXJNMPFZSA-N
• XLogP: 3.92
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.92
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-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668983) is N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCN(CC)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is HTZLAHPNOPJQHG-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-5-27(6-2)23-22(24)21(11-13-25-23)28-14-12-20(15-28)30-19-9-7-18(8-10-19)16(3)26-17(4)29/h7-11,13,16,20H,5-6,12,14-15H2,1-4H3,(H,26,29)/t16-,20+/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 3.92, 8 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-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).