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

C18H16ClFN6O2 — CID 176510905

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3ncnn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H16ClFN6O2/c1-10(28-2)17-12(7-21-16-6-15(19)24-26(16)17)5-13(27)3-11-4-14(20)18-22-9-23-25(18)8-11/h4,6-10H,3,5H2,1-2H3/t10-/m0/s1
InChIKeyHKMFDXHDYDWRQW-JTQLQIEISA-N
MW402.82 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[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-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one (PubChem CID 176510905) has the molecular formula C18H16ClFN6O2 and a molecular weight of 402.82 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[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-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
PubChem CID176510905
Molecular FormulaC18H16ClFN6O2
Molecular Weight402.82 g/mol
Exact Mass402.10
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3ncnn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H16ClFN6O2/c1-10(28-2)17-12(7-21-16-6-15(19)24-26(16)17)5-13(27)3-11-4-14(20)18-22-9-23-25(18)8-11/h4,6-10H,3,5H2,1-2H3/t10-/m0/s1
InChIKeyHKMFDXHDYDWRQW-JTQLQIEISA-N
XLogP2.63
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[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-[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-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one (CID 176510905) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[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-[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-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one is CO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3ncnn3c2)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-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one?
The InChIKey is HKMFDXHDYDWRQW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClFN6O2/c1-10(28-2)17-12(7-21-16-6-15(19)24-26(16)17)5-13(27)3-11-4-14(20)18-22-9-23-25(18)8-11/h4,6-10H,3,5H2,1-2H3/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-[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-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one has a molecular weight of 402.82 g/mol, XLogP of 2.63, 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-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propan-2-one is sourced from PubChem (CID 176510905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).