1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C28H27F2N5O3 — CID 158746647

About 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 158746647) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

• Compound Name: 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• PubChem CID: 158746647
• Molecular Formula: C28H27F2N5O3
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
• SMILES: Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(Cc2cc[nH]c2)ccc1OC(F)F
• InChI: InChI=1S/C28H27F2N5O3/c1-28(2,37)26-32-14-21(15-33-26)19-5-6-22-23(12-19)35(34(3)25(22)36)16-20-11-17(10-18-8-9-31-13-18)4-7-24(20)38-27(29)30/h4-9,11-15,27,31,37H,10,16H2,1-3H3
• InChIKey: FSHMDSNPVRYHSN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 97.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The IUPAC name of 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 158746647) is 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)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-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The canonical SMILES for 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc(Cc2cc[nH]c2)ccc1OC(F)F.

What is the InChIKey of 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

The InChIKey is FSHMDSNPVRYHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-28(2,37)26-32-14-21(15-33-26)19-5-6-22-23(12-19)35(34(3)25(22)36)16-20-11-17(10-18-8-9-31-13-18)4-7-24(20)38-27(29)30/h4-9,11-15,27,31,37H,10,16H2,1-3H3.

What are the key properties of 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?

1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 519.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(difluoromethoxy)-5-(1H-pyrrol-3-ylmethyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 158746647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).