N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide

C22H18F5N5O4S — CID 46945435

IUPACN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cn(C)c2n(C)c1=O
InChIInChI=1S/C22H18F5N5O4S/c1-30-7-11(16-18(30)31(2)21(35)32(3)19(16)34)6-15(33)29-20-28-14(8-37-20)10-4-12(23)17(13(24)5-10)36-9-22(25,26)27/h4-5,7-8H,6,9H2,1-3H3,(H,28,29,33)
InChIKeyMMHXOTLTEZVHSY-UHFFFAOYSA-N
MW543.47 g/mol
LogP3.10
Rot. Bonds6

About N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46945435) has the molecular formula C22H18F5N5O4S and a molecular weight of 543.47 g/mol. Its IUPAC name is N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46945435
Molecular FormulaC22H18F5N5O4S
Molecular Weight543.47 g/mol
Exact Mass543.10
IUPAC NameN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cn(C)c2n(C)c1=O
InChIInChI=1S/C22H18F5N5O4S/c1-30-7-11(16-18(30)31(2)21(35)32(3)19(16)34)6-15(33)29-20-28-14(8-37-20)10-4-12(23)17(13(24)5-10)36-9-22(25,26)27/h4-5,7-8H,6,9H2,1-3H3,(H,28,29,33)
InChIKeyMMHXOTLTEZVHSY-UHFFFAOYSA-N
XLogP3.10
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide (CID 46945435) is N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cn(C)c2n(C)c1=O.
What is the InChIKey of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is MMHXOTLTEZVHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5O4S/c1-30-7-11(16-18(30)31(2)21(35)32(3)19(16)34)6-15(33)29-20-28-14(8-37-20)10-4-12(23)17(13(24)5-10)36-9-22(25,26)27/h4-5,7-8H,6,9H2,1-3H3,(H,28,29,33).
What are the key properties of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 543.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46945435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).