N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid

C24H26Cl2F3N3O2 — CID 21094631

About N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 21094631) has the molecular formula C24H26Cl2F3N3O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 21094631
• Molecular Formula: C24H26Cl2F3N3O2
• Molecular Weight: 516.39 g/mol
• Exact Mass: 515.14
• IUPAC Name: N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: CCCN(Cc1c2cccc(-c3ccc(Cl)cc3Cl)c2nn1C)CC1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25Cl2N3.C2HF3O2/c1-3-11-27(13-15-7-8-15)14-21-19-6-4-5-18(22(19)25-26(21)2)17-10-9-16(23)12-20(17)24;3-2(4,5)1(6)7/h4-6,9-10,12,15H,3,7-8,11,13-14H2,1-2H3;(H,6,7)
• InChIKey: CMXJKTQKXACYMR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid (CID 21094631) is N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid is CCCN(Cc1c2cccc(-c3ccc(Cl)cc3Cl)c2nn1C)CC1CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is CMXJKTQKXACYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3.C2HF3O2/c1-3-11-27(13-15-7-8-15)14-21-19-6-4-5-18(22(19)25-26(21)2)17-10-9-16(23)12-20(17)24;3-2(4,5)1(6)7/h4-6,9-10,12,15H,3,7-8,11,13-14H2,1-2H3;(H,6,7).

What are the key properties of N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 516.39 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[[7-(2,4-dichlorophenyl)-2-methylindazol-3-yl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21094631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).