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

C27H35FN8O — CID 177123094

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

1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 177123094) has the molecular formula C27H35FN8O and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 177123094
• Molecular Formula: C27H35FN8O
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.29
• IUPAC Name: 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCN(CC3CNC3)CC2)C1
• InChI: InChI=1S/C27H35FN8O/c1-18(37)35-10-7-26-23(17-35)27(31-25-4-3-20(11-24(25)28)21-14-30-33(2)16-21)32-36(26)22-5-8-34(9-6-22)15-19-12-29-13-19/h3-4,11,14,16,19,22,29H,5-10,12-13,15,17H2,1-2H3,(H,31,32)
• InChIKey: DYKAGZBQSXBCPR-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 83.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 177123094) is 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCN(CC3CNC3)CC2)C1.

What is the InChIKey of 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is DYKAGZBQSXBCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8O/c1-18(37)35-10-7-26-23(17-35)27(31-25-4-3-20(11-24(25)28)21-14-30-33(2)16-21)32-36(26)22-5-8-34(9-6-22)15-19-12-29-13-19/h3-4,11,14,16,19,22,29H,5-10,12-13,15,17H2,1-2H3,(H,31,32).

What are the key properties of 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 506.63 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 177123094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).