[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol

C32H33F3N6O5S — CID 149196983

About [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol

[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol (PubChem CID 149196983) has the molecular formula C32H33F3N6O5S and a molecular weight of 670.71 g/mol. Its IUPAC name is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol
• PubChem CID: 149196983
• Molecular Formula: C32H33F3N6O5S
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.22
• IUPAC Name: [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol
• SMILES: Cc1cc(Oc2ccccc2F)ncc1-n1ncc(C(O)c2cc3cc(OCC(F)F)c(C4CCN(S(C)(=O)=O)CC4)cc3[nH]2)c1N
• InChI: InChI=1S/C32H33F3N6O5S/c1-18-11-30(46-27-6-4-3-5-23(27)33)37-16-26(18)41-32(36)22(15-38-41)31(42)25-12-20-13-28(45-17-29(34)35)21(14-24(20)39-25)19-7-9-40(10-8-19)47(2,43)44/h3-6,11-16,19,29,31,39,42H,7-10,17,36H2,1-2H3
• InChIKey: XDYIGWAQBLOKEV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 148.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?

The IUPAC name of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol (CID 149196983) is [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol.

What is the SMILES notation for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?

The canonical SMILES for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol is Cc1cc(Oc2ccccc2F)ncc1-n1ncc(C(O)c2cc3cc(OCC(F)F)c(C4CCN(S(C)(=O)=O)CC4)cc3[nH]2)c1N.

What is the InChIKey of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?

The InChIKey is XDYIGWAQBLOKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O5S/c1-18-11-30(46-27-6-4-3-5-23(27)33)37-16-26(18)41-32(36)22(15-38-41)31(42)25-12-20-13-28(45-17-29(34)35)21(14-24(20)39-25)19-7-9-40(10-8-19)47(2,43)44/h3-6,11-16,19,29,31,39,42H,7-10,17,36H2,1-2H3.

What are the key properties of [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol?

[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol has a molecular weight of 670.71 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(1-methylsulfonylpiperidin-4-yl)-1H-indol-2-yl]methanol is sourced from PubChem (CID 149196983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).