N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H31F3N6O — CID 154584226

About N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 154584226) has the molecular formula C30H31F3N6O and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 154584226
• Molecular Formula: C30H31F3N6O
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: NCc1cccc(N(Cc2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)CC2CC2)c1
• InChI: InChI=1S/C30H31F3N6O/c31-30(32,33)28-15-27(39(37-28)26-9-3-5-22(14-26)17-35)29(40)36-24-7-1-6-23(12-24)19-38(18-20-10-11-20)25-8-2-4-21(13-25)16-34/h1-9,12-15,20H,10-11,16-19,34-35H2,(H,36,40)
• InChIKey: KWKGWXUNXWXADH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 154584226) is N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(N(Cc2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)CC2CC2)c1.

What is the InChIKey of N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is KWKGWXUNXWXADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O/c31-30(32,33)28-15-27(39(37-28)26-9-3-5-22(14-26)17-35)29(40)36-24-7-1-6-23(12-24)19-38(18-20-10-11-20)25-8-2-4-21(13-25)16-34/h1-9,12-15,20H,10-11,16-19,34-35H2,(H,36,40).

What are the key properties of N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(aminomethyl)-N-(cyclopropylmethyl)anilino]methyl]phenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 154584226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).