1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

C25H19F2N7O — CID 130204509

IUPAC1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)C(F)(F)c2ccccc2)n1
InChIInChI=1S/C25H19F2N7O/c1-33-21(8-11-30-33)32-24-29-10-7-20(31-24)17-13-16-9-12-34(22(16)18(14-17)15-28)23(35)25(26,27)19-5-3-2-4-6-19/h2-8,10-11,13-14H,9,12H2,1H3,(H,29,31,32)
InChIKeyIQODAYRBEOVSDS-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.17
Rot. Bonds5

About 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204509) has the molecular formula C25H19F2N7O and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204509
Molecular FormulaC25H19F2N7O
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)C(F)(F)c2ccccc2)n1
InChIInChI=1S/C25H19F2N7O/c1-33-21(8-11-30-33)32-24-29-10-7-20(31-24)17-13-16-9-12-34(22(16)18(14-17)15-28)23(35)25(26,27)19-5-3-2-4-6-19/h2-8,10-11,13-14H,9,12H2,1H3,(H,29,31,32)
InChIKeyIQODAYRBEOVSDS-UHFFFAOYSA-N
XLogP4.17
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 130204509) is 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is Cn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)C(F)(F)c2ccccc2)n1.
What is the InChIKey of 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is IQODAYRBEOVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O/c1-33-21(8-11-30-33)32-24-29-10-7-20(31-24)17-13-16-9-12-34(22(16)18(14-17)15-28)23(35)25(26,27)19-5-3-2-4-6-19/h2-8,10-11,13-14H,9,12H2,1H3,(H,29,31,32).
What are the key properties of 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 471.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-2-phenylacetyl)-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).