(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one

C₂₂H₂₃Cl₂N₃O₂ — CID 158238304

About (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one

(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one (PubChem CID 158238304) has the molecular formula C₂₂H₂₃Cl₂N₃O₂ and a molecular weight of 432.35 g/mol. Its IUPAC name is (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one
• PubChem CID: 158238304
• Molecular Formula: C₂₂H₂₃Cl₂N₃O₂
• Molecular Weight: 432.35 g/mol
• Exact Mass: 431.12
• IUPAC Name: (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one
• SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)C[C@@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C22H23Cl2N3O2/c1-13(2)27-22-9-18(19(24)11-26-22)15-7-20(25-10-15)21(29)8-16(12-28)14-4-3-5-17(23)6-14/h3-7,9-11,13,16,25,28H,8,12H2,1-2H3,(H,26,27)/t16-/m0/s1
• InChIKey: IYKLTXURKLYBPQ-INIZCTEOSA-N
• XLogP: 5.55
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.35
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?

The IUPAC name of (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one (CID 158238304) is (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one.

What is the SMILES notation for (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?

The canonical SMILES for (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one is CC(C)Nc1cc(-c2c[nH]c(C(=O)C[C@@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.

What is the InChIKey of (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?

The InChIKey is IYKLTXURKLYBPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-13(2)27-22-9-18(19(24)11-26-22)15-7-20(25-10-15)21(29)8-16(12-28)14-4-3-5-17(23)6-14/h3-7,9-11,13,16,25,28H,8,12H2,1-2H3,(H,26,27)/t16-/m0/s1.

What are the key properties of (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one?

(3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one has a molecular weight of 432.35 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3-chlorophenyl)-1-[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrol-2-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 158238304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158238304 — identifiers, structure, computed properties (public domain)

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