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

C23H25F2N7O2 — CID 145427807

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

(3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145427807) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 145427807
• Molecular Formula: C23H25F2N7O2
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.20
• IUPAC Name: (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: COCCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cnn1CC(F)F
• InChI: InChI=1S/C23H25F2N7O2/c1-23(13-33)12-28-21-15(9-26)7-14(8-16(21)23)17-3-5-27-22(30-17)31-18-10-29-32(11-20(24)25)19(18)4-6-34-2/h3,5,7-8,10,20,28,33H,4,6,11-13H2,1-2H3,(H,27,30,31)/t23-/m1/s1
• InChIKey: OBWPCIRVSOBISU-HSZRJFAPSA-N
• XLogP: 3.08
• TPSA: 120.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145427807) is (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COCCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cnn1CC(F)F.

What is the InChIKey of (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is OBWPCIRVSOBISU-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-23(13-33)12-28-21-15(9-26)7-14(8-16(21)23)17-3-5-27-22(30-17)31-18-10-29-32(11-20(24)25)19(18)4-6-34-2/h3,5,7-8,10,20,28,33H,4,6,11-13H2,1-2H3,(H,27,30,31)/t23-/m1/s1.

What are the key properties of (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

(3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 469.50 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[[1-(2,2-difluoroethyl)-5-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145427807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).