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

C22H16F3N5O — CID 151944555

IUPAC1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone
SMILESNc1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)nc2[nH]ccc12
InChIInChI=1S/C22H16F3N5O/c23-14-8-13(19(25)16(24)10-14)9-18(31)30-6-4-11-7-12(1-2-17(11)30)21-28-20(26)15-3-5-27-22(15)29-21/h1-3,5,7-8,10H,4,6,9H2,(H3,26,27,28,29)
InChIKeyTVJOUGWOSYBSLA-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.76
Rot. Bonds3

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

1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone (PubChem CID 151944555) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone
PubChem CID151944555
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone
SMILESNc1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)nc2[nH]ccc12
InChIInChI=1S/C22H16F3N5O/c23-14-8-13(19(25)16(24)10-14)9-18(31)30-6-4-11-7-12(1-2-17(11)30)21-28-20(26)15-3-5-27-22(15)29-21/h1-3,5,7-8,10H,4,6,9H2,(H3,26,27,28,29)
InChIKeyTVJOUGWOSYBSLA-UHFFFAOYSA-N
XLogP3.76
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-aminofuran-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 141312646
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 66561010
2-(2,3-difluorophenyl)-1-[5-(1-methylpyrazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015320
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18206501
2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18280412
1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 53468470
2-(3-fluorophenyl)-1-[5-(1-methylpyrazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015740
N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide
CID 1450514
2-fluoro-6-[[2-[[1-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59441999
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 78243742
2-fluoro-6-[[2-[[5-methoxy-1-(2-pyrrolidin-1-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123362151
2-methyl-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 1458890

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone (CID 151944555) is 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone is Nc1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)nc2[nH]ccc12.
What is the InChIKey of 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
The InChIKey is TVJOUGWOSYBSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c23-14-8-13(19(25)16(24)10-14)9-18(31)30-6-4-11-7-12(1-2-17(11)30)21-28-20(26)15-3-5-27-22(15)29-21/h1-3,5,7-8,10H,4,6,9H2,(H3,26,27,28,29).
What are the key properties of 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone?
1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone has a molecular weight of 423.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,3-dihydroindol-1-yl]-2-(2,3,5-trifluorophenyl)ethanone is sourced from PubChem (CID 151944555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).