1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)

C26H29F6N5O8 — CID 117077176

About 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)

1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077176) has the molecular formula C26H29F6N5O8 and a molecular weight of 653.53 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077176
• Molecular Formula: C26H29F6N5O8
• Molecular Weight: 653.53 g/mol
• Exact Mass: 653.19
• IUPAC Name: 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN(CCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCO)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5O4.2C2HF3O2/c1-30-19-4-2-3-16(11-19)15-27(8-7-23)22(29)26-20-6-5-17(18-13-24-25-14-18)12-21(20)31-10-9-28;2*3-2(4,5)1(6)7/h2-6,11-14,28H,7-10,15,23H2,1H3,(H,24,25)(H,26,29);2*(H,6,7)
• InChIKey: PGVSKGQLPRWRII-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 200.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117077176) is 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN(CCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCO)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PGVSKGQLPRWRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.2C2HF3O2/c1-30-19-4-2-3-16(11-19)15-27(8-7-23)22(29)26-20-6-5-17(18-13-24-25-14-18)12-21(20)31-10-9-28;2*3-2(4,5)1(6)7/h2-6,11-14,28H,7-10,15,23H2,1H3,(H,24,25)(H,26,29);2*(H,6,7).

What are the key properties of 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)?

1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 653.53 g/mol, XLogP of 3.72, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).