3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H44ClFN8O5 — CID 167417163

About 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167417163) has the molecular formula C42H44ClFN8O5 and a molecular weight of 795.32 g/mol. Its IUPAC name is 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167417163
• Molecular Formula: C42H44ClFN8O5
• Molecular Weight: 795.32 g/mol
• Exact Mass: 794.31
• IUPAC Name: 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1ccc(OC2CCC(N3Cc4nc(N5CC[C@@H](CN6CCN(c7cc8c(cc7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)ccc4C3=O)CC2)cc1Cl
• InChI: InChI=1S/C42H44ClFN8O5/c1-45-34-8-6-29(19-32(34)43)57-28-4-2-27(3-5-28)51-24-35-30(41(51)55)7-10-38(46-35)50-13-12-25(22-50)21-48-14-16-49(17-15-48)37-20-31-26(18-33(37)44)23-52(42(31)56)36-9-11-39(53)47-40(36)54/h6-8,10,18-20,25,27-28,36H,2-5,9,11-17,21-24H2,(H,47,53,54)/t25-,27?,28?,36?/m0/s1
• InChIKey: RVXGWRHTBQOPAZ-JUVLPNCMSA-N
• XLogP: 5.18
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.32
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167417163) is 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc(OC2CCC(N3Cc4nc(N5CC[C@@H](CN6CCN(c7cc8c(cc7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)ccc4C3=O)CC2)cc1Cl.

What is the InChIKey of 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RVXGWRHTBQOPAZ-JUVLPNCMSA-N. The full InChI is InChI=1S/C42H44ClFN8O5/c1-45-34-8-6-29(19-32(34)43)57-28-4-2-27(3-5-28)51-24-35-30(41(51)55)7-10-38(46-35)50-13-12-25(22-50)21-48-14-16-49(17-15-48)37-20-31-26(18-33(37)44)23-52(42(31)56)36-9-11-39(53)47-40(36)54/h6-8,10,18-20,25,27-28,36H,2-5,9,11-17,21-24H2,(H,47,53,54)/t25-,27?,28?,36?/m0/s1.

What are the key properties of 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 795.32 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[(3S)-1-[6-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167417163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).