3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C41H45F3N10O5 — CID 170182072

IUPAC3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ncc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1
InChIInChI=1S/C41H45F3N10O5/c1-25(55)29-5-3-4-6-31(29)48-38-30(41(42,43)44)22-46-40(51-38)49-33-23-45-35(21-34(33)59-2)53-17-19-54(20-18-53)37(57)24-52-15-13-27(14-16-52)26-7-9-28(10-8-26)47-32-11-12-36(56)50-39(32)58/h3-10,21-23,27,32,47H,11-20,24H2,1-2H3,(H,50,56,58)(H2,46,48,49,51)
InChIKeyJFJCDXPODHEEGP-UHFFFAOYSA-N
MW814.87 g/mol
LogP5.33
Rot. Bonds12

About 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170182072) has the molecular formula C41H45F3N10O5 and a molecular weight of 814.87 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID170182072
Molecular FormulaC41H45F3N10O5
Molecular Weight814.87 g/mol
Exact Mass814.35
IUPAC Name3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ncc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1
InChIInChI=1S/C41H45F3N10O5/c1-25(55)29-5-3-4-6-31(29)48-38-30(41(42,43)44)22-46-40(51-38)49-33-23-45-35(21-34(33)59-2)53-17-19-54(20-18-53)37(57)24-52-15-13-27(14-16-52)26-7-9-28(10-8-26)47-32-11-12-36(56)50-39(32)58/h3-10,21-23,27,32,47H,11-20,24H2,1-2H3,(H,50,56,58)(H2,46,48,49,51)
InChIKeyJFJCDXPODHEEGP-UHFFFAOYSA-N
XLogP5.33
TPSA174.02 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.87
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170182072) is 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ncc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2C(C)=O)n1.
What is the InChIKey of 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is JFJCDXPODHEEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N10O5/c1-25(55)29-5-3-4-6-31(29)48-38-30(41(42,43)44)22-46-40(51-38)49-33-23-45-35(21-34(33)59-2)53-17-19-54(20-18-53)37(57)24-52-15-13-27(14-16-52)26-7-9-28(10-8-26)47-32-11-12-36(56)50-39(32)58/h3-10,21-23,27,32,47H,11-20,24H2,1-2H3,(H,50,56,58)(H2,46,48,49,51).
What are the key properties of 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 814.87 g/mol, XLogP of 5.33, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[5-[[4-(2-acetylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170182072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).