1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one

C20H19F3N6O3 — CID 176510930

IUPAC1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(OC(F)F)nn12
InChIInChI=1S/C20H19F3N6O3/c1-10(31-3)18-13(8-24-16-7-17(27-29(16)18)32-20(22)23)6-14(30)4-12-5-15(21)19-25-11(2)26-28(19)9-12/h5,7-10,20H,4,6H2,1-3H3/t10-/m0/s1
InChIKeyXRBPDZDIOVVDKN-JTQLQIEISA-N
MW448.41 g/mol
LogP2.88
Rot. Bonds8

About 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one

1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one (PubChem CID 176510930) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
PubChem CID176510930
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC Name1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(OC(F)F)nn12
InChIInChI=1S/C20H19F3N6O3/c1-10(31-3)18-13(8-24-16-7-17(27-29(16)18)32-20(22)23)6-14(30)4-12-5-15(21)19-25-11(2)26-28(19)9-12/h5,7-10,20H,4,6H2,1-3H3/t10-/m0/s1
InChIKeyXRBPDZDIOVVDKN-JTQLQIEISA-N
XLogP2.88
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
The IUPAC name of 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one (CID 176510930) is 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
The canonical SMILES for 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one is CO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(C)nn3c2)cnc2cc(OC(F)F)nn12.
What is the InChIKey of 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
The InChIKey is XRBPDZDIOVVDKN-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19F3N6O3/c1-10(31-3)18-13(8-24-16-7-17(27-29(16)18)32-20(22)23)6-14(30)4-12-5-15(21)19-25-11(2)26-28(19)9-12/h5,7-10,20H,4,6H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one has a molecular weight of 448.41 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one is sourced from PubChem (CID 176510930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).