2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide

C22H32F3N7O3S — CID 58796390

IUPAC2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2nccc(N[C@@H](CO)C(C)C)n2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H32F3N7O3S/c1-4-32-18(9-14(10-26)19(34)29-12-22(23,24)25)36-16(20(32)35)5-7-27-21-28-8-6-17(31-21)30-15(11-33)13(2)3/h6,8,13-16,18,33H,4-5,7,9,11-12H2,1-3H3,(H,29,34)(H2,27,28,30,31)/t14?,15-,16?,18?/m0/s1
InChIKeyBLXPCILVCDPNEW-CKXUZFMQSA-N
MW531.61 g/mol
LogP2.21
Rot. Bonds13

About 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide

2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58796390) has the molecular formula C22H32F3N7O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58796390
Molecular FormulaC22H32F3N7O3S
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2nccc(N[C@@H](CO)C(C)C)n2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H32F3N7O3S/c1-4-32-18(9-14(10-26)19(34)29-12-22(23,24)25)36-16(20(32)35)5-7-27-21-28-8-6-17(31-21)30-15(11-33)13(2)3/h6,8,13-16,18,33H,4-5,7,9,11-12H2,1-3H3,(H,29,34)(H2,27,28,30,31)/t14?,15-,16?,18?/m0/s1
InChIKeyBLXPCILVCDPNEW-CKXUZFMQSA-N
XLogP2.21
TPSA143.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 58796390) is 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide is CCN1C(=O)C(CCNc2nccc(N[C@@H](CO)C(C)C)n2)SC1CC(C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is BLXPCILVCDPNEW-CKXUZFMQSA-N. The full InChI is InChI=1S/C22H32F3N7O3S/c1-4-32-18(9-14(10-26)19(34)29-12-22(23,24)25)36-16(20(32)35)5-7-27-21-28-8-6-17(31-21)30-15(11-33)13(2)3/h6,8,13-16,18,33H,4-5,7,9,11-12H2,1-3H3,(H,29,34)(H2,27,28,30,31)/t14?,15-,16?,18?/m0/s1.
What are the key properties of 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide?
2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 531.61 g/mol, XLogP of 2.21, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethyl-5-[2-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58796390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).