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

C29H34F2N6O2 — CID 121385766

About 1-[3-[7-(difluoromethyl)-6-[6-(methylamino)-3-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-[6-(methylamino)-3-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 121385766) has the molecular formula C29H34F2N6O2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-[6-(methylamino)-3-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-[6-(methylamino)-3-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: 121385766
• Molecular Formula: C29H34F2N6O2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 1-[3-[7-(difluoromethyl)-6-[6-(methylamino)-3-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: CNc1ccc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(C)=O)CC4)CCC3)cn1
• InChI: InChI=1S/C29H34F2N6O2/c1-18(38)35-11-7-25-24(17-35)29(34-37(25)21-8-12-39-13-9-21)36-10-3-4-19-14-22(23(28(30)31)15-26(19)36)20-5-6-27(32-2)33-16-20/h5-6,14-16,21,28H,3-4,7-13,17H2,1-2H3,(H,32,33)
• InChIKey: NHDNRBNQYXPHQD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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-[6-(methylamino)-3-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-[6-(methylamino)-3-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 121385766) is 1-[3-[7-(difluoromethyl)-6-[6-(methylamino)-3-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-[6-(methylamino)-3-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-[6-(methylamino)-3-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 CNc1ccc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(C)=O)CC4)CCC3)cn1.

What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-[6-(methylamino)-3-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 NHDNRBNQYXPHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O2/c1-18(38)35-11-7-25-24(17-35)29(34-37(25)21-8-12-39-13-9-21)36-10-3-4-19-14-22(23(28(30)31)15-26(19)36)20-5-6-27(32-2)33-16-20/h5-6,14-16,21,28H,3-4,7-13,17H2,1-2H3,(H,32,33).

What are the key properties of 1-[3-[7-(difluoromethyl)-6-[6-(methylamino)-3-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-[6-(methylamino)-3-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 536.63 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(difluoromethyl)-6-[6-(methylamino)-3-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 121385766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).