1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one

C25H23F2N5O3 — CID 122621921

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CC5(COC5)C4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C25H23F2N5O3/c1-30-22(33)19-7-6-16(18-9-28-24(29-10-18)31-12-25(13-31)14-34-15-25)8-20(19)32(30)11-17-4-2-3-5-21(17)35-23(26)27/h2-10,23H,11-15H2,1H3
InChIKeyXCXAQUKYQVGVOZ-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.28
Rot. Bonds6

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one (PubChem CID 122621921) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
PubChem CID122621921
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CC5(COC5)C4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C25H23F2N5O3/c1-30-22(33)19-7-6-16(18-9-28-24(29-10-18)31-12-25(13-31)14-34-15-25)8-20(19)32(30)11-17-4-2-3-5-21(17)35-23(26)27/h2-10,23H,11-15H2,1H3
InChIKeyXCXAQUKYQVGVOZ-UHFFFAOYSA-N
XLogP3.28
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one (CID 122621921) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CC5(COC5)C4)nc3)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one?
The InChIKey is XCXAQUKYQVGVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-30-22(33)19-7-6-16(18-9-28-24(29-10-18)31-12-25(13-31)14-34-15-25)8-20(19)32(30)11-17-4-2-3-5-21(17)35-23(26)27/h2-10,23H,11-15H2,1H3.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one has a molecular weight of 479.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one is sourced from PubChem (CID 122621921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).