(2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

C31H35ClN6O4 — CID 59564934

About (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

(2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 59564934) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
• PubChem CID: 59564934
• Molecular Formula: C31H35ClN6O4
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.24
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
• SMILES: O=C([C@@H](c1ccc(Cl)cc1)C1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1
• InChI: InChI=1S/C31H35ClN6O4/c32-22-10-8-21(9-11-22)26(25-7-4-12-33-25)31(41)38-15-13-37(14-16-38)28-24(20-5-2-1-3-6-20)17-34-29-27(28)30(36-35-29)42-19-23(40)18-39/h1-3,5-6,8-11,17,23,25-26,33,39-40H,4,7,12-16,18-19H2,(H,34,35,36)/t23-,25?,26-/m0/s1
• InChIKey: KHMNIRKCHYPRQX-RRLIAEKXSA-N
• XLogP: 3.19
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (CID 59564934) is (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is O=C([C@@H](c1ccc(Cl)cc1)C1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

The InChIKey is KHMNIRKCHYPRQX-RRLIAEKXSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c32-22-10-8-21(9-11-22)26(25-7-4-12-33-25)31(41)38-15-13-37(14-16-38)28-24(20-5-2-1-3-6-20)17-34-29-27(28)30(36-35-29)42-19-23(40)18-39/h1-3,5-6,8-11,17,23,25-26,33,39-40H,4,7,12-16,18-19H2,(H,34,35,36)/t23-,25?,26-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?

(2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 591.11 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 59564934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).