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

C27H31ClN6O3 — CID 71622831

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

(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 71622831) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
• PubChem CID: 71622831
• Molecular Formula: C27H31ClN6O3
• Molecular Weight: 523.04 g/mol
• Exact Mass: 522.21
• IUPAC Name: (3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3OC(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
• InChI: InChI=1S/C27H31ClN6O3/c1-16(2)37-24-8-7-19(28)10-20(24)27(36)33-9-5-4-6-22(33)21-11-25-30-26(17(3)13-34(25)31-21)32-14-18(12-29)23(35)15-32/h7-8,10-11,13,16,18,22-23,35H,4-6,9,14-15H2,1-3H3/t18-,22+,23+/m1/s1
• InChIKey: NXTAVLNHKWOVLE-LEOXJPRUSA-N
• XLogP: 4.17
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.04
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (CID 71622831) is (3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)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-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?

The canonical SMILES for (3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3OC(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.

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

The InChIKey is NXTAVLNHKWOVLE-LEOXJPRUSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-16(2)37-24-8-7-19(28)10-20(24)27(36)33-9-5-4-6-22(33)21-11-25-30-26(17(3)13-34(25)31-21)32-14-18(12-29)23(35)15-32/h7-8,10-11,13,16,18,22-23,35H,4-6,9,14-15H2,1-3H3/t18-,22+,23+/m1/s1.

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

(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 523.04 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 71622831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).