3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H50F4N10O6 — CID 169190188

About 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169190188) has the molecular formula C46H50F4N10O6 and a molecular weight of 914.96 g/mol. Its IUPAC name is 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169190188
• Molecular Formula: C46H50F4N10O6
• Molecular Weight: 914.96 g/mol
• Exact Mass: 914.39
• IUPAC Name: 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H](Nc1ncnc2c1cc(C1=CCN(C(=O)CCCCN3CCN(C(=O)CNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC1)c(=O)n2C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C46H50F4N10O6/c1-27(29-6-5-7-31(20-29)46(48,49)50)54-41-34-22-32(44(65)56(2)42(34)53-26-52-41)28-11-14-58(15-12-28)39(62)8-3-4-13-57-16-18-59(19-17-57)40(63)24-51-36-21-30-25-60(45(66)33(30)23-35(36)47)37-9-10-38(61)55-43(37)64/h5-7,11,20-23,26-27,37,51H,3-4,8-10,12-19,24-25H2,1-2H3,(H,52,53,54)(H,55,61,64)/t27-,37?/m1/s1
• InChIKey: YIMYCDBZPSDSLJ-YNJTUNHHSA-N
• XLogP: 4.46
• TPSA: 182.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.96
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169190188) is 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H](Nc1ncnc2c1cc(C1=CCN(C(=O)CCCCN3CCN(C(=O)CNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC1)c(=O)n2C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YIMYCDBZPSDSLJ-YNJTUNHHSA-N. The full InChI is InChI=1S/C46H50F4N10O6/c1-27(29-6-5-7-31(20-29)46(48,49)50)54-41-34-22-32(44(65)56(2)42(34)53-26-52-41)28-11-14-58(15-12-28)39(62)8-3-4-13-57-16-18-59(19-17-57)40(63)24-51-36-21-30-25-60(45(66)33(30)23-35(36)47)37-9-10-38(61)55-43(37)64/h5-7,11,20-23,26-27,37,51H,3-4,8-10,12-19,24-25H2,1-2H3,(H,52,53,54)(H,55,61,64)/t27-,37?/m1/s1.

What are the key properties of 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 914.96 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[[2-[4-[5-[4-[8-methyl-7-oxo-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-5-oxopentyl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169190188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).