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

C19H18ClFN6O3 — CID 176510917

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(CO)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C19H18ClFN6O3/c1-10(30-2)18-12(7-22-17-6-15(20)24-27(17)18)5-13(29)3-11-4-14(21)19-23-16(9-28)25-26(19)8-11/h4,6-8,10,28H,3,5,9H2,1-2H3/t10-/m0/s1
InChIKeyMCJZAPGEEOKVSB-JTQLQIEISA-N
MW432.84 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[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-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (PubChem CID 176510917) has the molecular formula C19H18ClFN6O3 and a molecular weight of 432.84 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[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-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
PubChem CID176510917
Molecular FormulaC19H18ClFN6O3
Molecular Weight432.84 g/mol
Exact Mass432.11
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(CO)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C19H18ClFN6O3/c1-10(30-2)18-12(7-22-17-6-15(20)24-27(17)18)5-13(29)3-11-4-14(21)19-23-16(9-28)25-26(19)8-11/h4,6-8,10,28H,3,5,9H2,1-2H3/t10-/m0/s1
InChIKeyMCJZAPGEEOKVSB-JTQLQIEISA-N
XLogP2.12
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one with MolForge

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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-[8-fluoro-2-(hydroxymethyl)-[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-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (CID 176510917) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[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-[8-fluoro-2-(hydroxymethyl)-[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-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is CO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(CO)nn3c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The InChIKey is MCJZAPGEEOKVSB-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18ClFN6O3/c1-10(30-2)18-12(7-22-17-6-15(20)24-27(17)18)5-13(29)3-11-4-14(21)19-23-16(9-28)25-26(19)8-11/h4,6-8,10,28H,3,5,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[8-fluoro-2-(hydroxymethyl)-[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-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one has a molecular weight of 432.84 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 176510917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).