(2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

C41H29F3N6O4S — CID 155297333

IUPAC(2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1cccnc1)[C@@H](c1cccc(-c2ccc3c(c2)CN([C@@H](C(=O)Nc2nc(C(F)(F)F)cs2)c2ccccc2)C3=O)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C41H29F3N6O4S/c42-41(43,44)33-23-55-40(47-33)48-37(52)34(24-8-2-1-3-9-24)50-22-29-19-26(15-16-32(29)39(50)54)25-11-6-12-27(18-25)35(36(51)46-30-13-7-17-45-20-30)49-21-28-10-4-5-14-31(28)38(49)53/h1-20,23,34-35H,21-22H2,(H,46,51)(H,47,48,52)/t34-,35-/m1/s1
InChIKeyAGGWJERYTZFOEJ-VSJLXWSYSA-N
MW758.78 g/mol
LogP7.90
Rot. Bonds9

About (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

(2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 155297333) has the molecular formula C41H29F3N6O4S and a molecular weight of 758.78 g/mol. Its IUPAC name is (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID155297333
Molecular FormulaC41H29F3N6O4S
Molecular Weight758.78 g/mol
Exact Mass758.19
IUPAC Name(2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1cccnc1)[C@@H](c1cccc(-c2ccc3c(c2)CN([C@@H](C(=O)Nc2nc(C(F)(F)F)cs2)c2ccccc2)C3=O)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C41H29F3N6O4S/c42-41(43,44)33-23-55-40(47-33)48-37(52)34(24-8-2-1-3-9-24)50-22-29-19-26(15-16-32(29)39(50)54)25-11-6-12-27(18-25)35(36(51)46-30-13-7-17-45-20-30)49-21-28-10-4-5-14-31(28)38(49)53/h1-20,23,34-35H,21-22H2,(H,46,51)(H,47,48,52)/t34-,35-/m1/s1
InChIKeyAGGWJERYTZFOEJ-VSJLXWSYSA-N
XLogP7.90
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.78
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (CID 155297333) is (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is O=C(Nc1cccnc1)[C@@H](c1cccc(-c2ccc3c(c2)CN([C@@H](C(=O)Nc2nc(C(F)(F)F)cs2)c2ccccc2)C3=O)c1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is AGGWJERYTZFOEJ-VSJLXWSYSA-N. The full InChI is InChI=1S/C41H29F3N6O4S/c42-41(43,44)33-23-55-40(47-33)48-37(52)34(24-8-2-1-3-9-24)50-22-29-19-26(15-16-32(29)39(50)54)25-11-6-12-27(18-25)35(36(51)46-30-13-7-17-45-20-30)49-21-28-10-4-5-14-31(28)38(49)53/h1-20,23,34-35H,21-22H2,(H,46,51)(H,47,48,52)/t34-,35-/m1/s1.
What are the key properties of (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
(2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 758.78 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-oxo-6-[3-[(1R)-2-oxo-1-(3-oxo-1H-isoindol-2-yl)-2-(pyridin-3-ylamino)ethyl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155297333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).