1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H26F3N5O2 — CID 118355947

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccccn3)c2)c1
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)25-15-24(36(35-25)22-8-3-5-19(13-22)16-32)27(37)34-21-7-4-6-20(14-21)26(38-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26H,10-11,16-17,32H2,(H,34,37)
InChIKeyUBQUVYTUKOFUOF-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.51
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355947) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355947
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccccn3)c2)c1
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)25-15-24(36(35-25)22-8-3-5-19(13-22)16-32)27(37)34-21-7-4-6-20(14-21)26(38-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26H,10-11,16-17,32H2,(H,34,37)
InChIKeyUBQUVYTUKOFUOF-UHFFFAOYSA-N
XLogP5.51
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355947) is 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccccn3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UBQUVYTUKOFUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c29-28(30,31)25-15-24(36(35-25)22-8-3-5-19(13-22)16-32)27(37)34-21-7-4-6-20(14-21)26(38-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26H,10-11,16-17,32H2,(H,34,37).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-2-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).