N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C24H21F3N4O3 — CID 169186319

IUPACN-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(C)n1ccc2c(Oc3ccc(NC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)ncnc21
InChIInChI=1S/C24H21F3N4O3/c1-15(2)31-12-11-20-22(31)28-14-29-23(20)33-18-9-5-17(6-10-18)30-21(32)13-16-3-7-19(8-4-16)34-24(25,26)27/h3-12,14-15H,13H2,1-2H3,(H,30,32)
InChIKeyZXIBTDGSOXRTPO-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.88
Rot. Bonds7

About N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 169186319) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID169186319
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC NameN-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(C)n1ccc2c(Oc3ccc(NC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)ncnc21
InChIInChI=1S/C24H21F3N4O3/c1-15(2)31-12-11-20-22(31)28-14-29-23(20)33-18-9-5-17(6-10-18)30-21(32)13-16-3-7-19(8-4-16)34-24(25,26)27/h3-12,14-15H,13H2,1-2H3,(H,30,32)
InChIKeyZXIBTDGSOXRTPO-UHFFFAOYSA-N
XLogP5.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[7-(3-hydroxypropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 169186280
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 169186330
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
2-[1-oxo-5-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 58973982
phenyl N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]carbamate
CID 169186337
N-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60506630
N-[4-(sulfamoylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60541692
2-(2,3,4,5,6-pentafluorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 5010640
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55746212

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 169186319) is N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is CC(C)n1ccc2c(Oc3ccc(NC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)ncnc21.
What is the InChIKey of N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is ZXIBTDGSOXRTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-15(2)31-12-11-20-22(31)28-14-29-23(20)33-18-9-5-17(6-10-18)30-21(32)13-16-3-7-19(8-4-16)34-24(25,26)27/h3-12,14-15H,13H2,1-2H3,(H,30,32).
What are the key properties of N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 470.45 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 169186319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).