1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride

C34H34Cl2F3N5O2 — CID 126665613

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride (PubChem CID 126665613) has the molecular formula C34H34Cl2F3N5O2 and a molecular weight of 672.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride
• PubChem CID: 126665613
• Molecular Formula: C34H34Cl2F3N5O2
• Molecular Weight: 672.58 g/mol
• Exact Mass: 671.20
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride
• SMILES: COc1ccc2ccccc2c1C(NCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.Cl.Cl
• InChI: InChI=1S/C34H32F3N5O2.2ClH/c1-44-29-15-14-23-7-2-3-11-27(23)31(29)32(39-20-21-12-13-21)24-8-5-9-25(17-24)40-33(43)28-18-30(34(35,36)37)41-42(28)26-10-4-6-22(16-26)19-38;;/h2-11,14-18,21,32,39H,12-13,19-20,38H2,1H3,(H,40,43);2*1H
• InChIKey: LZAWKFXWRPXKJT-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 94.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride (CID 126665613) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride is COc1ccc2ccccc2c1C(NCC1CC1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.Cl.Cl.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride?

The InChIKey is LZAWKFXWRPXKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O2.2ClH/c1-44-29-15-14-23-7-2-3-11-27(23)31(29)32(39-20-21-12-13-21)24-8-5-9-25(17-24)40-33(43)28-18-30(34(35,36)37)41-42(28)26-10-4-6-22(16-26)19-38;;/h2-11,14-18,21,32,39H,12-13,19-20,38H2,1H3,(H,40,43);2*1H.

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride?

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride has a molecular weight of 672.58 g/mol, XLogP of 7.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 126665613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).