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

C30H40F4N8O — CID 138715024

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

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715024) has the molecular formula C30H40F4N8O and a molecular weight of 604.70 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-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-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine
• PubChem CID: 138715024
• Molecular Formula: C30H40F4N8O
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.33
• IUPAC Name: N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine
• SMILES: CCNc1cc2c(cn1)c(N1CCC(N3CCN(C)CC3)CC1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
• InChI: InChI=1S/C30H40F4N8O/c1-3-35-26-18-25-23(19-37-26)28(41-12-9-20(10-13-41)40-16-14-39(2)15-17-40)38-42(25)21-4-6-22(7-5-21)43-29-27(31)24(8-11-36-29)30(32,33)34/h8,11,18-22H,3-7,9-10,12-17H2,1-2H3,(H,35,37)
• InChIKey: GSIGQWMLNGHGSG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 74.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-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-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715024) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-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-[4-(4-methylpiperazin-1-yl)piperidin-1-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-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(N1CCC(N3CCN(C)CC3)CC1)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-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine?

The InChIKey is GSIGQWMLNGHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F4N8O/c1-3-35-26-18-25-23(19-37-26)28(41-12-9-20(10-13-41)40-16-14-39(2)15-17-40)38-42(25)21-4-6-22(7-5-21)43-29-27(31)24(8-11-36-29)30(32,33)34/h8,11,18-22H,3-7,9-10,12-17H2,1-2H3,(H,35,37).

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

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 604.70 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).