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

C29H27F4N5O2 — CID 154584230

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc([C@@H](OCC3CC3)c3cccc(N)c3)ccc2F)c1
InChIInChI=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-/m0/s1
InChIKeyGBDDXSAKQKODCG-MHZLTWQESA-N
MW553.56 g/mol
LogP5.84
Rot. Bonds9

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

1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 154584230) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID154584230
Molecular FormulaC29H27F4N5O2
Molecular Weight553.56 g/mol
Exact Mass553.21
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc([C@@H](OCC3CC3)c3cccc(N)c3)ccc2F)c1
InChIInChI=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-/m0/s1
InChIKeyGBDDXSAKQKODCG-MHZLTWQESA-N
XLogP5.84
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.84
H-Bond Donors ≤ 53
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-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 154584230) is 1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(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-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GBDDXSAKQKODCG-MHZLTWQESA-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-/m0/s1.
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[(S)-(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-[(S)-(3-aminophenyl)-(cyclopropylmethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 154584230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).