5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C20H19F2N7O — CID 145427980

IUPAC5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cnn(CC(F)F)c4)n3)cc21
InChIInChI=1S/C20H19F2N7O/c1-20(11-30)10-25-18-13(6-23)4-12(5-15(18)20)16-2-3-24-19(28-16)27-14-7-26-29(8-14)9-17(21)22/h2-5,7-8,17,25,30H,9-11H2,1H3,(H,24,27,28)
InChIKeyGUJJXYQSXINZDB-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.90
Rot. Bonds6

About 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145427980) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID145427980
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cnn(CC(F)F)c4)n3)cc21
InChIInChI=1S/C20H19F2N7O/c1-20(11-30)10-25-18-13(6-23)4-12(5-15(18)20)16-2-3-24-19(28-16)27-14-7-26-29(8-14)9-17(21)22/h2-5,7-8,17,25,30H,9-11H2,1H3,(H,24,27,28)
InChIKeyGUJJXYQSXINZDB-UHFFFAOYSA-N
XLogP2.90
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145427980) is 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cnn(CC(F)F)c4)n3)cc21.
What is the InChIKey of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is GUJJXYQSXINZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O/c1-20(11-30)10-25-18-13(6-23)4-12(5-15(18)20)16-2-3-24-19(28-16)27-14-7-26-29(8-14)9-17(21)22/h2-5,7-8,17,25,30H,9-11H2,1H3,(H,24,27,28).
What are the key properties of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 411.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145427980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).