1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

C26H19ClF3N7O — CID 130204850

IUPAC1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC(F)(F)F)c3)n2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C26H19ClF3N7O/c27-21-4-2-1-3-16(21)11-23(38)37-8-6-17-9-18(10-19(12-31)24(17)37)22-5-7-32-25(35-22)34-20-13-33-36(14-20)15-26(28,29)30/h1-5,7,9-10,13-14H,6,8,11,15H2,(H,32,34,35)
InChIKeyFIDICLHQRPACEM-UHFFFAOYSA-N
MW537.93 g/mol
LogP5.30
Rot. Bonds6

About 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204850) has the molecular formula C26H19ClF3N7O and a molecular weight of 537.93 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204850
Molecular FormulaC26H19ClF3N7O
Molecular Weight537.93 g/mol
Exact Mass537.13
IUPAC Name1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC(F)(F)F)c3)n2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2
InChIInChI=1S/C26H19ClF3N7O/c27-21-4-2-1-3-16(21)11-23(38)37-8-6-17-9-18(10-19(12-31)24(17)37)22-5-7-32-25(35-22)34-20-13-33-36(14-20)15-26(28,29)30/h1-5,7,9-10,13-14H,6,8,11,15H2,(H,32,34,35)
InChIKeyFIDICLHQRPACEM-UHFFFAOYSA-N
XLogP5.30
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 130204850) is 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CC(F)(F)F)c3)n2)cc2c1N(C(=O)Cc1ccccc1Cl)CC2.
What is the InChIKey of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is FIDICLHQRPACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N7O/c27-21-4-2-1-3-16(21)11-23(38)37-8-6-17-9-18(10-19(12-31)24(17)37)22-5-7-32-25(35-22)34-20-13-33-36(14-20)15-26(28,29)30/h1-5,7,9-10,13-14H,6,8,11,15H2,(H,32,34,35).
What are the key properties of 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 537.93 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)acetyl]-5-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).