(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-[(2S)-pyrrolidin-2-yl]ethanone

C31H35ClN6O4 — CID 68759129

IUPAC(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-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C([C@@H](c1ccc(Cl)cc1)[C@@H]1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1
InChIInChI=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
InChIKeyKHMNIRKCHYPRQX-RNXOBYDBSA-N
MW591.11 g/mol
LogP3.19
Rot. Bonds9

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-[(2S)-pyrrolidin-2-yl]ethanone

(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-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 68759129) 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-[(2S)-pyrrolidin-2-yl]ethanone.

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-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID68759129
Molecular FormulaC31H35ClN6O4
Molecular Weight591.11 g/mol
Exact Mass590.24
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-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C([C@@H](c1ccc(Cl)cc1)[C@@H]1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1
InChIInChI=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
InChIKeyKHMNIRKCHYPRQX-RNXOBYDBSA-N
XLogP3.19
TPSA126.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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-[(2S)-pyrrolidin-2-yl]ethanone with MolForge

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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-[(2S)-pyrrolidin-2-yl]ethanone?
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-[(2S)-pyrrolidin-2-yl]ethanone (CID 68759129) 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-[(2S)-pyrrolidin-2-yl]ethanone.
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-[(2S)-pyrrolidin-2-yl]ethanone?
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-[(2S)-pyrrolidin-2-yl]ethanone is O=C([C@@H](c1ccc(Cl)cc1)[C@@H]1CCCN1)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-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is KHMNIRKCHYPRQX-RNXOBYDBSA-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-[(2S)-pyrrolidin-2-yl]ethanone?
(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-[(2S)-pyrrolidin-2-yl]ethanone 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-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 68759129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).