3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

C39H44FN11O3S — CID 175992344

About 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 175992344) has the molecular formula C39H44FN11O3S and a molecular weight of 765.92 g/mol. Its IUPAC name is 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 175992344
• Molecular Formula: C39H44FN11O3S
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.33
• IUPAC Name: 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: Cc1nc(N2CCN(C3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)sc1-c1cnc(N)c(O[C@@H](C)c2cc(F)ccc2-n2nccn2)c1
• InChI: InChI=1S/C39H44FN11O3S/c1-24-36(26-21-34(37(41)42-23-26)54-25(2)31-22-27(40)3-9-33(31)51-43-13-14-44-51)55-39(45-24)50-19-17-49(18-20-50)30-11-15-48(16-12-30)29-6-4-28(5-7-29)46-32-8-10-35(52)47-38(32)53/h3-7,9,13-14,21-23,25,30,32,46H,8,10-12,15-20H2,1-2H3,(H2,41,42)(H,47,52,53)/t25-,32?/m0/s1
• InChIKey: PRXGVTSAUADQDH-HKIGIVDHSA-N
• XLogP: 4.96
• TPSA: 159.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 175992344) is 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cc1nc(N2CCN(C3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)sc1-c1cnc(N)c(O[C@@H](C)c2cc(F)ccc2-n2nccn2)c1.

What is the InChIKey of 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is PRXGVTSAUADQDH-HKIGIVDHSA-N. The full InChI is InChI=1S/C39H44FN11O3S/c1-24-36(26-21-34(37(41)42-23-26)54-25(2)31-22-27(40)3-9-33(31)51-43-13-14-44-51)55-39(45-24)50-19-17-49(18-20-50)30-11-15-48(16-12-30)29-6-4-28(5-7-29)46-32-8-10-35(52)47-38(32)53/h3-7,9,13-14,21-23,25,30,32,46H,8,10-12,15-20H2,1-2H3,(H2,41,42)(H,47,52,53)/t25-,32?/m0/s1.

What are the key properties of 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?

3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 765.92 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[5-[6-amino-5-[(1S)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]piperazin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 175992344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).