2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

C29H28F5N5O — CID 139296750

About 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline

2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (PubChem CID 139296750) has the molecular formula C29H28F5N5O and a molecular weight of 557.57 g/mol. Its IUPAC name is 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
• PubChem CID: 139296750
• Molecular Formula: C29H28F5N5O
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(N)c(F)c1)CN(c1ncc(C(F)(F)F)cc1F)CC2
• InChI: InChI=1S/C29H28F5N5O/c1-16(2)15-40-25-6-4-5-17(3)26(25)39-27(18-7-8-23(35)21(30)11-18)20-14-38(10-9-24(20)37-39)28-22(31)12-19(13-36-28)29(32,33)34/h4-8,11-13,16H,9-10,14-15,35H2,1-3H3
• InChIKey: LSEVQGVTDOLGIF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?

The IUPAC name of 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline (CID 139296750) is 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline.

What is the SMILES notation for 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?

The canonical SMILES for 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(N)c(F)c1)CN(c1ncc(C(F)(F)F)cc1F)CC2.

What is the InChIKey of 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?

The InChIKey is LSEVQGVTDOLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N5O/c1-16(2)15-40-25-6-4-5-17(3)26(25)39-27(18-7-8-23(35)21(30)11-18)20-14-38(10-9-24(20)37-39)28-22(31)12-19(13-36-28)29(32,33)34/h4-8,11-13,16H,9-10,14-15,35H2,1-3H3.

What are the key properties of 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline?

2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline has a molecular weight of 557.57 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline is sourced from PubChem (CID 139296750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).