4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide

C28H20F2N6O2 — CID 130204524

IUPAC4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C28H20F2N6O2/c29-22-4-2-1-3-16(22)13-25(37)36-10-8-17-11-18(12-19(15-31)26(17)36)24-7-9-33-28(35-24)34-20-5-6-21(27(32)38)23(30)14-20/h1-7,9,11-12,14H,8,10,13H2,(H2,32,38)(H,33,34,35)
InChIKeyGLXSMEAMRLBBLC-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.27
Rot. Bonds6

About 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide

4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide (PubChem CID 130204524) has the molecular formula C28H20F2N6O2 and a molecular weight of 510.50 g/mol. Its IUPAC name is 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide
PubChem CID130204524
Molecular FormulaC28H20F2N6O2
Molecular Weight510.50 g/mol
Exact Mass510.16
IUPAC Name4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C28H20F2N6O2/c29-22-4-2-1-3-16(22)13-25(37)36-10-8-17-11-18(12-19(15-31)26(17)36)24-7-9-33-28(35-24)34-20-5-6-21(27(32)38)23(30)14-20/h1-7,9,11-12,14H,8,10,13H2,(H2,32,38)(H,33,34,35)
InChIKeyGLXSMEAMRLBBLC-UHFFFAOYSA-N
XLogP4.27
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 130204078
1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204642
N-[4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 175097377
(Z)-3-(cyanoamino)-N'-[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]prop-2-enimidamide
CID 145343896
tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150712144
1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204511
2-(2-chlorophenyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514289
2-(2-chlorophenyl)-1-[7-methoxy-5-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 130204351
5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 150444694
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
CID 130204755
2-(4-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514361
1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204123

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide (CID 130204524) is 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide is N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)c(F)c3)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2.
What is the InChIKey of 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide?
The InChIKey is GLXSMEAMRLBBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2/c29-22-4-2-1-3-16(22)13-25(37)36-10-8-17-11-18(12-19(15-31)26(17)36)24-7-9-33-28(35-24)34-20-5-6-21(27(32)38)23(30)14-20/h1-7,9,11-12,14H,8,10,13H2,(H2,32,38)(H,33,34,35).
What are the key properties of 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide?
4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide has a molecular weight of 510.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide is sourced from PubChem (CID 130204524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).