5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H45F2N7O5 — CID 178093959

IUPAC5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(Nc3ccc(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)nc1C(F)F
InChIInChI=1S/C42H45F2N7O5/c1-24(2)22-42(3,45)23-56-34-12-10-32(48-37(34)38(43)44)27-14-17-46-35(20-27)47-28-6-4-25(5-7-28)26-15-18-50(19-16-26)29-8-9-30-31(21-29)41(55)51(40(30)54)33-11-13-36(52)49-39(33)53/h4-10,12,14,17,20-21,24,26,33,38H,11,13,15-16,18-19,22-23,45H2,1-3H3,(H,46,47)(H,49,52,53)/t33?,42-/m0/s1
InChIKeyROSSWZLEGDZRRR-GIFUMKLYSA-N
MW765.86 g/mol
LogP6.75
Rot. Bonds12

About 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 178093959) has the molecular formula C42H45F2N7O5 and a molecular weight of 765.86 g/mol. Its IUPAC name is 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID178093959
Molecular FormulaC42H45F2N7O5
Molecular Weight765.86 g/mol
Exact Mass765.35
IUPAC Name5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(Nc3ccc(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)nc1C(F)F
InChIInChI=1S/C42H45F2N7O5/c1-24(2)22-42(3,45)23-56-34-12-10-32(48-37(34)38(43)44)27-14-17-46-35(20-27)47-28-6-4-25(5-7-28)26-15-18-50(19-16-26)29-8-9-30-31(21-29)41(55)51(40(30)54)33-11-13-36(52)49-39(33)53/h4-10,12,14,17,20-21,24,26,33,38H,11,13,15-16,18-19,22-23,45H2,1-3H3,(H,46,47)(H,49,52,53)/t33?,42-/m0/s1
InChIKeyROSSWZLEGDZRRR-GIFUMKLYSA-N
XLogP6.75
TPSA159.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-Dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
CID 146552504
3-[7-[[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156014087
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[3-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 153567143
(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 163222696
(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 163222701
2-(difluoromethyl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-4-yl]phenyl]pyridine-4-carboxamide
CID 90463298
N-ethyl-5-[2-methyl-8-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]imidazo[1,2-a]pyridin-3-yl]pyridine-2-carboxamide;hydrochloride
CID 156015875
MS159 Negative Control 1
CID 164946937
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596800
2-[3-[5-[[5-[2-(Dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596801
2-(1,1-difluoroethyl)-N-[5-(5-ethoxy-6-morpholin-4-ylpyridin-2-yl)-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117610054
MS159 Negative Control 2
CID 164946938

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 178093959) is 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(Nc3ccc(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)nc1C(F)F.
What is the InChIKey of 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ROSSWZLEGDZRRR-GIFUMKLYSA-N. The full InChI is InChI=1S/C42H45F2N7O5/c1-24(2)22-42(3,45)23-56-34-12-10-32(48-37(34)38(43)44)27-14-17-46-35(20-27)47-28-6-4-25(5-7-28)26-15-18-50(19-16-26)29-8-9-30-31(21-29)41(55)51(40(30)54)33-11-13-36(52)49-39(33)53/h4-10,12,14,17,20-21,24,26,33,38H,11,13,15-16,18-19,22-23,45H2,1-3H3,(H,46,47)(H,49,52,53)/t33?,42-/m0/s1.
What are the key properties of 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 765.86 g/mol, XLogP of 6.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-(difluoromethyl)-2-pyridinyl]-2-pyridinyl]amino]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 178093959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).