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

C31H40F2N8O — CID 145427806

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

(3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145427806) has the molecular formula C31H40F2N8O and a molecular weight of 578.71 g/mol. Its IUPAC name is (3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 145427806
• Molecular Formula: C31H40F2N8O
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.33
• IUPAC Name: (3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CC(C)CCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cnn1CC1CCN(CC(F)F)CC1
• InChI: InChI=1S/C31H40F2N8O/c1-20(2)4-5-27-26(15-37-41(27)16-21-7-10-40(11-8-21)17-28(32)33)39-30-35-9-6-25(38-30)22-12-23(14-34)29-24(13-22)31(3,19-42)18-36-29/h6,9,12-13,15,20-21,28,36,42H,4-5,7-8,10-11,16-19H2,1-3H3,(H,35,38,39)/t31-/m1/s1
• InChIKey: KWIAHPLMMGOBLR-WJOKGBTCSA-N
• XLogP: 5.20
• TPSA: 114.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145427806) is (3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)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-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CC(C)CCc1c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)cnn1CC1CCN(CC(F)F)CC1.

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

The InChIKey is KWIAHPLMMGOBLR-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H40F2N8O/c1-20(2)4-5-27-26(15-37-41(27)16-21-7-10-40(11-8-21)17-28(32)33)39-30-35-9-6-25(38-30)22-12-23(14-34)29-24(13-22)31(3,19-42)18-36-29/h6,9,12-13,15,20-21,28,36,42H,4-5,7-8,10-11,16-19H2,1-3H3,(H,35,38,39)/t31-/m1/s1.

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

(3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 578.71 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[[1-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-5-(3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145427806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).