N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H31ClN4O3 — CID 91669015

About N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91669015) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91669015
• Molecular Formula: C24H31ClN4O3
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.21
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3Cl)C2)cc1
• InChI: InChI=1S/C24H31ClN4O3/c1-16(27-17(2)30)18-4-6-19(7-5-18)32-20-9-12-28(14-20)21-8-11-26-23(22(21)25)29-13-10-24(3,31)15-29/h4-8,11,16,20,31H,9-10,12-15H2,1-3H3,(H,27,30)/t16-,20+,24?/m0/s1
• InChIKey: VSYBHFHIPPFRCA-WOSLFBHDSA-N
• XLogP: 3.55
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91669015) is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(C)(O)C4)c3Cl)C2)cc1.

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

The InChIKey is VSYBHFHIPPFRCA-WOSLFBHDSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-16(27-17(2)30)18-4-6-19(7-5-18)32-20-9-12-28(14-20)21-8-11-26-23(22(21)25)29-13-10-24(3,31)15-29/h4-8,11,16,20,31H,9-10,12-15H2,1-3H3,(H,27,30)/t16-,20+,24?/m0/s1.

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

N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 458.99 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91669015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).