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

C23H18F3N5O — CID 66561090

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)c2c(N)ncnc21
InChIInChI=1S/C23H18F3N5O/c1-30-10-16(20-22(27)28-11-29-23(20)30)12-2-3-18-13(6-12)4-5-31(18)19(32)8-14-7-15(24)9-17(25)21(14)26/h2-3,6-7,9-11H,4-5,8H2,1H3,(H2,27,28,29)
InChIKeyJCUSVFKWUQBVHH-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.77
Rot. Bonds3

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

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone (PubChem CID 66561090) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone
PubChem CID66561090
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone
SMILESCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)c2c(N)ncnc21
InChIInChI=1S/C23H18F3N5O/c1-30-10-16(20-22(27)28-11-29-23(20)30)12-2-3-18-13(6-12)4-5-31(18)19(32)8-14-7-15(24)9-17(25)21(14)26/h2-3,6-7,9-11H,4-5,8H2,1H3,(H2,27,28,29)
InChIKeyJCUSVFKWUQBVHH-UHFFFAOYSA-N
XLogP3.77
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone (CID 66561090) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone is Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
The InChIKey is JCUSVFKWUQBVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O/c1-30-10-16(20-22(27)28-11-29-23(20)30)12-2-3-18-13(6-12)4-5-31(18)19(32)8-14-7-15(24)9-17(25)21(14)26/h2-3,6-7,9-11H,4-5,8H2,1H3,(H2,27,28,29).
What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone has a molecular weight of 437.43 g/mol, XLogP of 3.77, 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)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone is sourced from PubChem (CID 66561090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).