1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H26F3N7O — CID 118355676

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355676) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118355676
• Molecular Formula: C26H26F3N7O
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cn[nH]c3)c2)c1
• InChI: InChI=1S/C26H26F3N7O/c27-26(28,29)23-11-22(36(35-23)21-6-1-3-17(9-21)12-30)25(37)34-20-5-2-4-18(10-20)24(19-14-32-33-15-19)31-13-16-7-8-16/h1-6,9-11,14-16,24,31H,7-8,12-13,30H2,(H,32,33)(H,34,37)
• InChIKey: JGYWWTSSZNBKEI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 113.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355676) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cn[nH]c3)c2)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is JGYWWTSSZNBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c27-26(28,29)23-11-22(36(35-23)21-6-1-3-17(9-21)12-30)25(37)34-20-5-2-4-18(10-20)24(19-14-32-33-15-19)31-13-16-7-8-16/h1-6,9-11,14-16,24,31H,7-8,12-13,30H2,(H,32,33)(H,34,37).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).