5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile

C27H29F2N5OS — CID 121373559

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

5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile (PubChem CID 121373559) has the molecular formula C27H29F2N5OS and a molecular weight of 509.63 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile
• PubChem CID: 121373559
• Molecular Formula: C27H29F2N5OS
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile
• SMILES: CN1CCc2c(c(N3CCCc4cc(-c5ccc(C#N)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C27H29F2N5OS/c1-32-10-6-23-22(16-32)27(31-34(23)18-7-11-35-12-8-18)33-9-2-3-17-13-20(21(26(28)29)14-24(17)33)25-5-4-19(15-30)36-25/h4-5,13-14,18,26H,2-3,6-12,16H2,1H3
• InChIKey: VEGMXGGKISCISJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 57.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	5.84
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 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile?

The IUPAC name of 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile (CID 121373559) is 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile.

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

The canonical SMILES for 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile is CN1CCc2c(c(N3CCCc4cc(-c5ccc(C#N)s5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

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

The InChIKey is VEGMXGGKISCISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5OS/c1-32-10-6-23-22(16-32)27(31-34(23)18-7-11-35-12-8-18)33-9-2-3-17-13-20(21(26(28)29)14-24(17)33)25-5-4-19(15-30)36-25/h4-5,13-14,18,26H,2-3,6-12,16H2,1H3.

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

5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile has a molecular weight of 509.63 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-1-[5-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 121373559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).