1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H27F4N5O — CID 123349010

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 123349010) has the molecular formula C29H27F4N5O and a molecular weight of 537.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 123349010
• Molecular Formula: C29H27F4N5O
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.22
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccc3)c2F)c1
• InChI: InChI=1S/C29H27F4N5O/c30-26-22(27(35-17-18-12-13-18)20-7-2-1-3-8-20)10-5-11-23(26)36-28(39)24-15-25(29(31,32)33)37-38(24)21-9-4-6-19(14-21)16-34/h1-11,14-15,18,27,35H,12-13,16-17,34H2,(H,36,39)
• InChIKey: YDBPNMJFMRHCIG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 84.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 123349010) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccccc3)c2F)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is YDBPNMJFMRHCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O/c30-26-22(27(35-17-18-12-13-18)20-7-2-1-3-8-20)10-5-11-23(26)36-28(39)24-15-25(29(31,32)33)37-38(24)21-9-4-6-19(14-21)16-34/h1-11,14-15,18,27,35H,12-13,16-17,34H2,(H,36,39).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 123349010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).