1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H28F3N5O — CID 138722263

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)C3=CN=CC3)c2)c1
InChIInChI=1S/C28H28F3N5O/c29-28(30,31)26-15-25(36(35-26)23-6-1-3-19(13-23)16-32)27(37)34-22-5-2-4-20(14-22)24(10-9-18-7-8-18)21-11-12-33-17-21/h1-6,12-15,17-18,24H,7-11,16,32H2,(H,34,37)
InChIKeyMZPMCYAYGARNQR-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.23
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 138722263) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID138722263
Molecular FormulaC28H28F3N5O
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)C3=CN=CC3)c2)c1
InChIInChI=1S/C28H28F3N5O/c29-28(30,31)26-15-25(36(35-26)23-6-1-3-19(13-23)16-32)27(37)34-22-5-2-4-20(14-22)24(10-9-18-7-8-18)21-11-12-33-17-21/h1-6,12-15,17-18,24H,7-11,16,32H2,(H,34,37)
InChIKeyMZPMCYAYGARNQR-UHFFFAOYSA-N
XLogP6.23
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 138722263) is 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)C3=CN=CC3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MZPMCYAYGARNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c29-28(30,31)26-15-25(36(35-26)23-6-1-3-19(13-23)16-32)27(37)34-22-5-2-4-20(14-22)24(10-9-18-7-8-18)21-11-12-33-17-21/h1-6,12-15,17-18,24H,7-11,16,32H2,(H,34,37).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(3H-pyrrol-4-yl)propyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 138722263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).