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

C25H21F4N5O — CID 137348195

IUPAC1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1nc(N)c2c(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1
InChIInChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32)
InChIKeyMXBMIZHUPORZGB-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.82
Rot. Bonds3

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

1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 137348195) has the molecular formula C25H21F4N5O and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID137348195
Molecular FormulaC25H21F4N5O
Molecular Weight483.47 g/mol
Exact Mass483.17
IUPAC Name1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1nc(N)c2c(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1
InChIInChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32)
InChIKeyMXBMIZHUPORZGB-UHFFFAOYSA-N
XLogP4.82
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 137348195) is 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is Cc1nc(N)c2c(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1.
What is the InChIKey of 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MXBMIZHUPORZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O/c1-13-31-23(30)22-19(12-33(2)24(22)32-13)15-3-4-20-16(10-15)5-6-34(20)21(35)9-14-7-17(25(27,28)29)11-18(26)8-14/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
1-[5-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 483.47 g/mol, XLogP of 4.82, 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-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 137348195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).