1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C31H37F2N5O3 — CID 162597315

About 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 162597315) has the molecular formula C31H37F2N5O3 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

• Compound Name: 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• PubChem CID: 162597315
• Molecular Formula: C31H37F2N5O3
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• SMILES: CNC(C)[C@@H]1CC[C@H](c2ccc(OC(F)F)c(Cn3c4cc(-c5cnc(C(C)(C)O)nc5)ccc4c(=O)n3C)c2)C1
• InChI: InChI=1S/C31H37F2N5O3/c1-18(34-4)19-6-7-20(12-19)21-9-11-27(41-30(32)33)23(13-21)17-38-26-14-22(8-10-25(26)28(39)37(38)5)24-15-35-29(36-16-24)31(2,3)40/h8-11,13-16,18-20,30,34,40H,6-7,12,17H2,1-5H3/t18?,19-,20+/m1/s1
• InChIKey: GRFBBHKNCOJKNS-HUSUDBNBSA-N
• XLogP: 5.17
• TPSA: 94.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The IUPAC name of 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 162597315) is 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The canonical SMILES for 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is CNC(C)[C@@H]1CC[C@H](c2ccc(OC(F)F)c(Cn3c4cc(-c5cnc(C(C)(C)O)nc5)ccc4c(=O)n3C)c2)C1.

What is the InChIKey of 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The InChIKey is GRFBBHKNCOJKNS-HUSUDBNBSA-N. The full InChI is InChI=1S/C31H37F2N5O3/c1-18(34-4)19-6-7-20(12-19)21-9-11-27(41-30(32)33)23(13-21)17-38-26-14-22(8-10-25(26)28(39)37(38)5)24-15-35-29(36-16-24)31(2,3)40/h8-11,13-16,18-20,30,34,40H,6-7,12,17H2,1-5H3/t18?,19-,20+/m1/s1.

What are the key properties of 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 565.67 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(difluoromethoxy)-5-[(1S,3R)-3-[1-(methylamino)ethyl]cyclopentyl]phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 162597315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).