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

C₂₂H₂₃Cl₂N₃O₃ — CID 158399884

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

(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one (PubChem CID 158399884) has the molecular formula C₂₂H₂₃Cl₂N₃O₃ and a molecular weight of 448.35 g/mol. Its IUPAC name is (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one
• PubChem CID: 158399884
• Molecular Formula: C₂₂H₂₃Cl₂N₃O₃
• Molecular Weight: 448.35 g/mol
• Exact Mass: 447.11
• IUPAC Name: (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one
• SMILES: C[C@H](CO)Nc1cc(-c2c[nH]c(C(=O)C[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C22H23Cl2N3O3/c1-13(11-28)27-22-8-18(19(24)10-26-22)15-6-20(25-9-15)21(30)7-16(12-29)14-3-2-4-17(23)5-14/h2-6,8-10,13,16,25,28-29H,7,11-12H2,1H3,(H,26,27)/t13-,16-/m1/s1
• InChIKey: GXYYPWHPVSFKKF-CZUORRHYSA-N
• XLogP: 4.53
• 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	448.35
LogP ≤ 5	4.53
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]-3-(3-chlorophenyl)-4-hydroxybutan-1-one?

The IUPAC name of (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one (CID 158399884) is (3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-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]-3-(3-chlorophenyl)-4-hydroxybutan-1-one?

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

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

The InChIKey is GXYYPWHPVSFKKF-CZUORRHYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-13(11-28)27-22-8-18(19(24)10-26-22)15-6-20(25-9-15)21(30)7-16(12-29)14-3-2-4-17(23)5-14/h2-6,8-10,13,16,25,28-29H,7,11-12H2,1H3,(H,26,27)/t13-,16-/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]-3-(3-chlorophenyl)-4-hydroxybutan-1-one?

(3S)-1-[4-[5-chloro-2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-1H-pyrrol-2-yl]-3-(3-chlorophenyl)-4-hydroxybutan-1-one has a molecular weight of 448.35 g/mol, XLogP of 4.53, 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]-3-(3-chlorophenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 158399884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158399884 — identifiers, structure, computed properties (public domain)

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