(3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

C₂₅H₂₇ClN₆O₃ — CID 118151199

About (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

(3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 118151199) has the molecular formula C₂₅H₂₇ClN₆O₃ and a molecular weight of 494.98 g/mol. Its IUPAC name is (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
• PubChem CID: 118151199
• Molecular Formula: C₂₅H₂₇ClN₆O₃
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.18
• IUPAC Name: (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
• SMILES: COc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3C[C@@H](C#N)[C@@H](O)C3)c(C)cn2n1
• InChI: InChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)21(33)14-30)10-19(29-32)20-5-3-4-8-31(20)25(34)18-9-17(26)6-7-22(18)35-2/h6-7,9-10,12,16,20-21,33H,3-5,8,13-14H2,1-2H3/t16-,20?,21+/m1/s1
• InChIKey: MPGCPRMXQPJCLW-GSZILNDISA-N
• XLogP: 3.39
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?

The IUPAC name of (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (CID 118151199) is (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.

What is the SMILES notation for (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?

The canonical SMILES for (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is COc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3C[C@@H](C#N)[C@@H](O)C3)c(C)cn2n1.

What is the InChIKey of (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?

The InChIKey is MPGCPRMXQPJCLW-GSZILNDISA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-15-12-32-23(28-24(15)30-13-16(11-27)21(33)14-30)10-19(29-32)20-5-3-4-8-31(20)25(34)18-9-17(26)6-7-22(18)35-2/h6-7,9-10,12,16,20-21,33H,3-5,8,13-14H2,1-2H3/t16-,20?,21+/m1/s1.

What are the key properties of (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?

(3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 494.98 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[2-[1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 118151199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118151199 — identifiers, structure, computed properties (public domain)

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