1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H27F4N5O2 — CID 154584229

About 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 154584229) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 154584229
• Molecular Formula: C29H27F4N5O2
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc([C@H](OCC3CC3)c3cccc(N)c3)ccc2F)c1
• InChI: InChI=1S/C29H27F4N5O2/c30-23-10-9-20(27(40-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)36-28(39)25-14-26(29(31,32)33)37-38(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27H,7-8,15-16,34-35H2,(H,36,39)/t27-/m1/s1
• InChIKey: GBDDXSAKQKODCG-HHHXNRCGSA-N
• XLogP: 5.84
• TPSA: 108.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 154584229) is 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc([C@H](OCC3CC3)c3cccc(N)c3)ccc2F)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is GBDDXSAKQKODCG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c30-23-10-9-20(27(40-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)36-28(39)25-14-26(29(31,32)33)37-38(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27H,7-8,15-16,34-35H2,(H,36,39)/t27-/m1/s1.

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 5.84, 9 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-[5-[(R)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 154584229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).