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

C29H28F4N6O — CID 126665555

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccc(N)c3)ccc2F)c1
InChIInChI=1S/C29H28F4N6O/c30-23-10-9-20(27(36-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27,36H,7-8,15-16,34-35H2,(H,37,40)
InChIKeyHJMCNZIVUWWSBV-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.41
Rot. Bonds9

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

1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665555) has the molecular formula C29H28F4N6O and a molecular weight of 552.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665555
Molecular FormulaC29H28F4N6O
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccc(N)c3)ccc2F)c1
InChIInChI=1S/C29H28F4N6O/c30-23-10-9-20(27(36-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27,36H,7-8,15-16,34-35H2,(H,37,40)
InChIKeyHJMCNZIVUWWSBV-UHFFFAOYSA-N
XLogP5.41
TPSA110.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665555) is 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3cccc(N)c3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HJMCNZIVUWWSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O/c30-23-10-9-20(27(36-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27,36H,7-8,15-16,34-35H2,(H,37,40).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 5.41, 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-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).