2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one

C29H37F3N4O3 — CID 157099743

About 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one

2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one (PubChem CID 157099743) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one
• PubChem CID: 157099743
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one
• SMILES: CCN(c1c(C)c(C(=O)CCC2=C(OC)C=C(C)CC2=O)cc2nn(C)cc12)C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C29H37F3N4O3/c1-6-36(20-9-11-35(12-10-20)17-29(30,31)32)28-19(3)22(15-24-23(28)16-34(4)33-24)25(37)8-7-21-26(38)13-18(2)14-27(21)39-5/h14-16,20H,6-13,17H2,1-5H3
• InChIKey: AFPYXLRKFBGVOW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

The IUPAC name of 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one (CID 157099743) is 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one is CCN(c1c(C)c(C(=O)CCC2=C(OC)C=C(C)CC2=O)cc2nn(C)cc12)C1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

The InChIKey is AFPYXLRKFBGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-6-36(20-9-11-35(12-10-20)17-29(30,31)32)28-19(3)22(15-24-23(28)16-34(4)33-24)25(37)8-7-21-26(38)13-18(2)14-27(21)39-5/h14-16,20H,6-13,17H2,1-5H3.

What are the key properties of 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one?

2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one has a molecular weight of 546.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[ethyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-2,5-dimethylindazol-6-yl]-3-oxopropyl]-3-methoxy-5-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157099743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).