1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

C28H34F2N6O2 — CID 162574374

About 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 162574374) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 162574374
• Molecular Formula: C28H34F2N6O2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)NC5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C28H34F2N6O2/c1-3-26(37)34-10-6-24-23(17-34)28(32-36(24)20-7-11-38-12-8-20)35-9-4-5-18-13-21(19-15-31-33(2)16-19)22(27(29)30)14-25(18)35/h3,13-14,16,20,27,31H,1,4-12,15,17H2,2H3
• InChIKey: VGXMRTKDZZFZJL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (CID 162574374) is 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(c(N3CCCc4cc(C5=CN(C)NC5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

The InChIKey is VGXMRTKDZZFZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-3-26(37)34-10-6-24-23(17-34)28(32-36(24)20-7-11-38-12-8-20)35-9-4-5-18-13-21(19-15-31-33(2)16-19)22(27(29)30)14-25(18)35/h3,13-14,16,20,27,31H,1,4-12,15,17H2,2H3.

What are the key properties of 1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one?

1-[3-[7-(difluoromethyl)-6-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 524.62 g/mol, XLogP of 4.12, 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-(2-methyl-1,5-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 162574374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).