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

C21H23ClFN7O2 — CID 176510933

IUPAC1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(CN(C)C)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C21H23ClFN7O2/c1-12(32-4)20-14(9-24-19-8-17(22)26-30(19)20)7-15(31)5-13-6-16(23)21-25-18(11-28(2)3)27-29(21)10-13/h6,8-10,12H,5,7,11H2,1-4H3/t12-/m0/s1
InChIKeyCLWADOVITSWZHK-LBPRGKRZSA-N
MW459.91 g/mol
LogP2.69
Rot. Bonds8

About 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[(dimethylamino)methyl]-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-[2-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (PubChem CID 176510933) has the molecular formula C21H23ClFN7O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[(dimethylamino)methyl]-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-[2-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
PubChem CID176510933
Molecular FormulaC21H23ClFN7O2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one
SMILESCO[C@@H](C)c1c(CC(=O)Cc2cc(F)c3nc(CN(C)C)nn3c2)cnc2cc(Cl)nn12
InChIInChI=1S/C21H23ClFN7O2/c1-12(32-4)20-14(9-24-19-8-17(22)26-30(19)20)7-15(31)5-13-6-16(23)21-25-18(11-28(2)3)27-29(21)10-13/h6,8-10,12H,5,7,11H2,1-4H3/t12-/m0/s1
InChIKeyCLWADOVITSWZHK-LBPRGKRZSA-N
XLogP2.69
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[(dimethylamino)methyl]-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-[2-[(dimethylamino)methyl]-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-[2-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one (CID 176510933) is 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[(dimethylamino)methyl]-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-[2-[(dimethylamino)methyl]-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-[2-[(dimethylamino)methyl]-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)c3nc(CN(C)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-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one?
The InChIKey is CLWADOVITSWZHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClFN7O2/c1-12(32-4)20-14(9-24-19-8-17(22)26-30(19)20)7-15(31)5-13-6-16(23)21-25-18(11-28(2)3)27-29(21)10-13/h6,8-10,12H,5,7,11H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[(dimethylamino)methyl]-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-[2-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one has a molecular weight of 459.91 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 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-[2-[(dimethylamino)methyl]-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 176510933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).