N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine

C25H30F4N6O — CID 138682817

About N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138682817) has the molecular formula C25H30F4N6O and a molecular weight of 506.55 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

• Compound Name: N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine
• PubChem CID: 138682817
• Molecular Formula: C25H30F4N6O
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine
• SMILES: CCNc1cc2c(cn1)c(C1CCN(C)C1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
• InChI: InChI=1S/C25H30F4N6O/c1-3-30-21-12-20-18(13-32-21)23(15-9-11-34(2)14-15)33-35(20)16-4-6-17(7-5-16)36-24-22(26)19(8-10-31-24)25(27,28)29/h8,10,12-13,15-17H,3-7,9,11,14H2,1-2H3,(H,30,32)
• InChIKey: WBKDUAGEGUPVEA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine?

The IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine (CID 138682817) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine.

What is the SMILES notation for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine?

The canonical SMILES for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(C1CCN(C)C1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.

What is the InChIKey of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine?

The InChIKey is WBKDUAGEGUPVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N6O/c1-3-30-21-12-20-18(13-32-21)23(15-9-11-34(2)14-15)33-35(20)16-4-6-17(7-5-16)36-24-22(26)19(8-10-31-24)25(27,28)29/h8,10,12-13,15-17H,3-7,9,11,14H2,1-2H3,(H,30,32).

What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine?

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 506.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-(1-methylpyrrolidin-3-yl)pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138682817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).