3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine

C28H26F2N6O3S — CID 167607493

IUPAC3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine
SMILESCS(=O)(=O)Cc1cc(-c2ncc(F)cc2F)cc(-c2cnn3cc(-c4cnn(CC5COCCN5)c4)ccc23)c1
InChIInChI=1S/C28H26F2N6O3S/c1-40(37,38)17-18-6-20(8-21(7-18)28-26(30)9-23(29)11-32-28)25-12-34-36-14-19(2-3-27(25)36)22-10-33-35(13-22)15-24-16-39-5-4-31-24/h2-3,6-14,24,31H,4-5,15-17H2,1H3
InChIKeyBUOCXHQGPMCLSS-UHFFFAOYSA-N
MW564.62 g/mol
LogP3.74
Rot. Bonds7

About 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine

3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine (PubChem CID 167607493) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine.

Molecular Properties

Compound Name3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine
PubChem CID167607493
Molecular FormulaC28H26F2N6O3S
Molecular Weight564.62 g/mol
Exact Mass564.18
IUPAC Name3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine
SMILESCS(=O)(=O)Cc1cc(-c2ncc(F)cc2F)cc(-c2cnn3cc(-c4cnn(CC5COCCN5)c4)ccc23)c1
InChIInChI=1S/C28H26F2N6O3S/c1-40(37,38)17-18-6-20(8-21(7-18)28-26(30)9-23(29)11-32-28)25-12-34-36-14-19(2-3-27(25)36)22-10-33-35(13-22)15-24-16-39-5-4-31-24/h2-3,6-14,24,31H,4-5,15-17H2,1H3
InChIKeyBUOCXHQGPMCLSS-UHFFFAOYSA-N
XLogP3.74
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine?
The IUPAC name of 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine (CID 167607493) is 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine.
What is the SMILES notation for 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine?
The canonical SMILES for 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine is CS(=O)(=O)Cc1cc(-c2ncc(F)cc2F)cc(-c2cnn3cc(-c4cnn(CC5COCCN5)c4)ccc23)c1.
What is the InChIKey of 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine?
The InChIKey is BUOCXHQGPMCLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-40(37,38)17-18-6-20(8-21(7-18)28-26(30)9-23(29)11-32-28)25-12-34-36-14-19(2-3-27(25)36)22-10-33-35(13-22)15-24-16-39-5-4-31-24/h2-3,6-14,24,31H,4-5,15-17H2,1H3.
What are the key properties of 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine?
3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine has a molecular weight of 564.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[3-(3,5-difluoro-2-pyridinyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]methyl]morpholine is sourced from PubChem (CID 167607493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).