N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H26F6N4O8 — CID 117075809

About N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075809) has the molecular formula C26H26F6N4O8 and a molecular weight of 636.50 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117075809
• Molecular Formula: C26H26F6N4O8
• Molecular Weight: 636.50 g/mol
• Exact Mass: 636.17
• IUPAC Name: N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24N4O4.2C2HF3O2/c1-28-18-3-5-20-15(9-18)8-16(13-30-20)22(27)26-19-4-2-14(17-11-24-25-12-17)10-21(19)29-7-6-23;2*3-2(4,5)1(6)7/h2-5,9-12,16H,6-8,13,23H2,1H3,(H,24,25)(H,26,27);2*(H,6,7)
• InChIKey: XPQOFXFRCAEZIF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 186.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117075809) is N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XPQOFXFRCAEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4.2C2HF3O2/c1-28-18-3-5-20-15(9-18)8-16(13-30-20)22(27)26-19-4-2-14(17-11-24-25-12-17)10-21(19)29-7-6-23;2*3-2(4,5)1(6)7/h2-5,9-12,16H,6-8,13,23H2,1H3,(H,24,25)(H,26,27);2*(H,6,7).

What are the key properties of N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 636.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).