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

C20H18ClF3N6O2 — CID 176510915

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(C(F)(F)F)c3nc(C)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H18ClF3N6O2/c1-10(32-3)18-13(8-25-17-7-16(21)28-30(17)18)6-14(31)4-12-5-15(20(22,23)24)19-26-11(2)27-29(19)9-12/h5,7-10H,4,6H2,1-3H3/t10-/m0/s1
InChIKeyBFXUPCIOBTUESN-JTQLQIEISA-N
MW466.85 g/mol
LogP3.81
Rot. Bonds6

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

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (PubChem CID 176510915) has the molecular formula C20H18ClF3N6O2 and a molecular weight of 466.85 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
PubChem CID176510915
Molecular FormulaC20H18ClF3N6O2
Molecular Weight466.85 g/mol
Exact Mass466.11
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(C(F)(F)F)c3nc(C)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C20H18ClF3N6O2/c1-10(32-3)18-13(8-25-17-7-16(21)28-30(17)18)6-14(31)4-12-5-15(20(22,23)24)19-26-11(2)27-29(19)9-12/h5,7-10H,4,6H2,1-3H3/t10-/m0/s1
InChIKeyBFXUPCIOBTUESN-JTQLQIEISA-N
XLogP3.81
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (CID 176510915) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is CO[C@@H](C)c1c(CC(=O)Cc2cc(C(F)(F)F)c3nc(C)nn3c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The InChIKey is BFXUPCIOBTUESN-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18ClF3N6O2/c1-10(32-3)18-13(8-25-17-7-16(21)28-30(17)18)6-14(31)4-12-5-15(20(22,23)24)19-26-11(2)27-29(19)9-12/h5,7-10H,4,6H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one has a molecular weight of 466.85 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 176510915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).