1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H25FN6O2 — CID 121376807

IUPAC1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1
InChIInChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyNKOJNOBJGYTLLZ-QGZVFWFLSA-N
MW424.48 g/mol
LogP3.03
Rot. Bonds4

About 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121376807) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121376807
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1
InChIInChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyNKOJNOBJGYTLLZ-QGZVFWFLSA-N
XLogP3.03
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121376807) is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1.
What is the InChIKey of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is NKOJNOBJGYTLLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 424.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-[(3R)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121376807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).