6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane

C20H18F2N4O — CID 166490578

IUPAC6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(COC3)C2)c(F)c1
InChIInChI=1S/C20H18F2N4O/c1-12-17(18(25-24-12)13-2-4-23-5-3-13)14-6-15(21)19(16(22)7-14)26-8-20(9-26)10-27-11-20/h2-7H,8-11H2,1H3,(H,24,25)
InChIKeyYUFXQZVOYOOGKS-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.56
Rot. Bonds3

About 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane

6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 166490578) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID166490578
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(COC3)C2)c(F)c1
InChIInChI=1S/C20H18F2N4O/c1-12-17(18(25-24-12)13-2-4-23-5-3-13)14-6-15(21)19(16(22)7-14)26-8-20(9-26)10-27-11-20/h2-7H,8-11H2,1H3,(H,24,25)
InChIKeyYUFXQZVOYOOGKS-UHFFFAOYSA-N
XLogP3.56
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane (CID 166490578) is 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane is Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(COC3)C2)c(F)c1.
What is the InChIKey of 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is YUFXQZVOYOOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-12-17(18(25-24-12)13-2-4-23-5-3-13)14-6-15(21)19(16(22)7-14)26-8-20(9-26)10-27-11-20/h2-7H,8-11H2,1H3,(H,24,25).
What are the key properties of 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 368.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 166490578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).