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

C28H26F3N5O2 — CID 118355578

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3cccnc3)c2)c1
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37)
InChIKeySHFRWTHPPCXLER-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.51
Rot. Bonds9

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

1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355578) 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-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355578
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3cccnc3)c2)c1
InChIInChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37)
InChIKeySHFRWTHPPCXLER-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-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355578) is 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(OCC3CC3)c3cccnc3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SHFRWTHPPCXLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(pyridin-3-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-3-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).