(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one

C₂₃H₂₆ClN₃O₃ — CID 158238305

About (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one

(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one (PubChem CID 158238305) has the molecular formula C₂₃H₂₆ClN₃O₃ and a molecular weight of 427.93 g/mol. Its IUPAC name is (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one
• PubChem CID: 158238305
• Molecular Formula: C₂₃H₂₆ClN₃O₃
• Molecular Weight: 427.93 g/mol
• Exact Mass: 427.17
• IUPAC Name: (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one
• SMILES: Cc1cccc([C@@H](CO)CC(=O)c2cc(-c3cc(N[C@H](C)CO)ncc3Cl)c[nH]2)c1
• InChI: InChI=1S/C23H26ClN3O3/c1-14-4-3-5-16(6-14)18(13-29)8-22(30)21-7-17(10-25-21)19-9-23(26-11-20(19)24)27-15(2)12-28/h3-7,9-11,15,18,25,28-29H,8,12-13H2,1-2H3,(H,26,27)/t15-,18-/m1/s1
• InChIKey: ONEDXDOLORGFEY-CRAIPNDOSA-N
• XLogP: 4.18
• TPSA: 98.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.93
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one?

The IUPAC name of (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one (CID 158238305) is (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one.

What is the SMILES notation for (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one?

The canonical SMILES for (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one is Cc1cccc([C@@H](CO)CC(=O)c2cc(-c3cc(N[C@H](C)CO)ncc3Cl)c[nH]2)c1.

What is the InChIKey of (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one?

The InChIKey is ONEDXDOLORGFEY-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14-4-3-5-16(6-14)18(13-29)8-22(30)21-7-17(10-25-21)19-9-23(26-11-20(19)24)27-15(2)12-28/h3-7,9-11,15,18,25,28-29H,8,12-13H2,1-2H3,(H,26,27)/t15-,18-/m1/s1.

What are the key properties of (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one?

(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one has a molecular weight of 427.93 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxy-3-(3-methylphenyl)butan-1-one is sourced from PubChem (CID 158238305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158238305 — identifiers, structure, computed properties (public domain)

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