2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)

C34H38F13N5O10 — CID 117077522

About 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)

2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 117077522) has the molecular formula C34H38F13N5O10 and a molecular weight of 923.68 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077522
• Molecular Formula: C34H38F13N5O10
• Molecular Weight: 923.68 g/mol
• Exact Mass: 923.24
• IUPAC Name: 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN2CCC(CNc3cc(F)c(-c4cn[nH]c4)cc3OCCN(C)C)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H34FN5O2.4C2HF3O2/c1-31(2)9-10-34-26-12-23(21-15-29-30-16-21)24(27)13-25(26)28-14-20-7-8-32(18-20)17-19-5-4-6-22(11-19)33-3;4*3-2(4,5)1(6)7/h4-6,11-13,15-16,20,28H,7-10,14,17-18H2,1-3H3,(H,29,30);4*(H,6,7)
• InChIKey: OMMDETXPXIQCDQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 214.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid) (CID 117077522) is 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid) is COc1cccc(CN2CCC(CNc3cc(F)c(-c4cn[nH]c4)cc3OCCN(C)C)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OMMDETXPXIQCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2.4C2HF3O2/c1-31(2)9-10-34-26-12-23(21-15-29-30-16-21)24(27)13-25(26)28-14-20-7-8-32(18-20)17-19-5-4-6-22(11-19)33-3;4*3-2(4,5)1(6)7/h4-6,11-13,15-16,20,28H,7-10,14,17-18H2,1-3H3,(H,29,30);4*(H,6,7).

What are the key properties of 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)?

2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 923.68 g/mol, XLogP of 6.63, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).