3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione

C42H43F2N11O3 — CID 176931923

IUPAC3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(N2CCN(CCc3cccc4c(C5CCC(=O)NC5=O)[nH]nc34)CC2)c(F)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]ncc12
InChIInChI=1S/C42H43F2N11O3/c1-25-20-35(53-18-16-52(17-19-53)13-9-26-4-2-6-28-39(26)49-50-40(28)29-7-8-36(56)47-42(29)58)34(43)22-30(25)32-21-31(38(44)41-33(32)23-46-48-41)27-5-3-12-54(24-27)37(57)10-14-55-15-11-45-51-55/h2,4-6,11,15,20-23,29H,3,7-10,12-14,16-19,24H2,1H3,(H,46,48)(H,49,50)(H,47,56,58)
InChIKeyIMUHZOOQZXNRNQ-UHFFFAOYSA-N
MW787.88 g/mol
LogP4.88
Rot. Bonds10

About 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione

3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione (PubChem CID 176931923) has the molecular formula C42H43F2N11O3 and a molecular weight of 787.88 g/mol. Its IUPAC name is 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione
PubChem CID176931923
Molecular FormulaC42H43F2N11O3
Molecular Weight787.88 g/mol
Exact Mass787.35
IUPAC Name3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(N2CCN(CCc3cccc4c(C5CCC(=O)NC5=O)[nH]nc34)CC2)c(F)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]ncc12
InChIInChI=1S/C42H43F2N11O3/c1-25-20-35(53-18-16-52(17-19-53)13-9-26-4-2-6-28-39(26)49-50-40(28)29-7-8-36(56)47-42(29)58)34(43)22-30(25)32-21-31(38(44)41-33(32)23-46-48-41)27-5-3-12-54(24-27)37(57)10-14-55-15-11-45-51-55/h2,4-6,11,15,20-23,29H,3,7-10,12-14,16-19,24H2,1H3,(H,46,48)(H,49,50)(H,47,56,58)
InChIKeyIMUHZOOQZXNRNQ-UHFFFAOYSA-N
XLogP4.88
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.88
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione (CID 176931923) is 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione is Cc1cc(N2CCN(CCc3cccc4c(C5CCC(=O)NC5=O)[nH]nc34)CC2)c(F)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]ncc12.
What is the InChIKey of 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione?
The InChIKey is IMUHZOOQZXNRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F2N11O3/c1-25-20-35(53-18-16-52(17-19-53)13-9-26-4-2-6-28-39(26)49-50-40(28)29-7-8-36(56)47-42(29)58)34(43)22-30(25)32-21-31(38(44)41-33(32)23-46-48-41)27-5-3-12-54(24-27)37(57)10-14-55-15-11-45-51-55/h2,4-6,11,15,20-23,29H,3,7-10,12-14,16-19,24H2,1H3,(H,46,48)(H,49,50)(H,47,56,58).
What are the key properties of 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione?
3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione has a molecular weight of 787.88 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[4-[2-fluoro-4-[7-fluoro-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indazol-4-yl]-5-methylphenyl]piperazin-1-yl]ethyl]-2H-indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176931923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).