1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C24H19F4N5O — CID 66823715

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H19F4N5O/c1-32-11-17(20-22(29)30-12-31-23(20)32)15-5-6-18-16(21(15)25)7-8-33(18)19(34)10-13-3-2-4-14(9-13)24(26,27)28/h2-6,9,11-12H,7-8,10H2,1H3,(H2,29,30,31)
InChIKeyOXCDELRTBMVGGJ-UHFFFAOYSA-N
MW469.44 g/mol
LogP4.51
Rot. Bonds3

About 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 66823715) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID66823715
Molecular FormulaC24H19F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H19F4N5O/c1-32-11-17(20-22(29)30-12-31-23(20)32)15-5-6-18-16(21(15)25)7-8-33(18)19(34)10-13-3-2-4-14(9-13)24(26,27)28/h2-6,9,11-12H,7-8,10H2,1H3,(H2,29,30,31)
InChIKeyOXCDELRTBMVGGJ-UHFFFAOYSA-N
XLogP4.51
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 66823520
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(4-fluorophenyl)ethanone
CID 53469264
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 53469060
1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 165397637
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
CID 66823605
1-[5-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 165397649
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 126696553
1-[5-[[2-amino-5-(1-methylpyrazol-3-yl)-3-pyridinyl]oxy]-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 170188670
1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
CID 66824049
tert-butyl 4-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propylamino]-4-oxobutanoate
CID 163392910
1-[5-(4-amino-5-ethylpyrrolo[3,2-d]pyrimidin-7-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 177376083
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 172620845

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 66823715) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is OXCDELRTBMVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O/c1-32-11-17(20-22(29)30-12-31-23(20)32)15-5-6-18-16(21(15)25)7-8-33(18)19(34)10-13-3-2-4-14(9-13)24(26,27)28/h2-6,9,11-12H,7-8,10H2,1H3,(H2,29,30,31).
What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 469.44 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 66823715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).