1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H33F2N5O3 — CID 121373340

About 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373340) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121373340
• Molecular Formula: C29H33F2N5O3
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.26
• IUPAC Name: 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: COc1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(C)=O)CC4)CCC3)ccn1
• InChI: InChI=1S/C29H33F2N5O3/c1-18(37)34-11-6-25-24(17-34)29(33-36(25)21-7-12-39-13-8-21)35-10-3-4-20-14-22(23(28(30)31)16-26(20)35)19-5-9-32-27(15-19)38-2/h5,9,14-16,21,28H,3-4,6-8,10-13,17H2,1-2H3
• InChIKey: ZXSGMMGTARCGRI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373340) is 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is COc1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(C)=O)CC4)CCC3)ccn1.

What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is ZXSGMMGTARCGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-18(37)34-11-6-25-24(17-34)29(33-36(25)21-7-12-39-13-8-21)35-10-3-4-20-14-22(23(28(30)31)16-26(20)35)19-5-9-32-27(15-19)38-2/h5,9,14-16,21,28H,3-4,6-8,10-13,17H2,1-2H3.

What are the key properties of 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 537.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(difluoromethyl)-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).