1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H26F4N4O2 — CID 118355605

IUPAC1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C(OCC3CC3)c3ccccc3)cc2F)c1
InChIInChI=1S/C29H26F4N4O2/c30-23-14-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)11-12-24(23)35-28(38)25-15-26(29(31,32)33)36-37(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27H,9-10,16-17,34H2,(H,35,38)
InChIKeyHBXVQXKJLUQKAE-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.26
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355605) has the molecular formula C29H26F4N4O2 and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355605
Molecular FormulaC29H26F4N4O2
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C(OCC3CC3)c3ccccc3)cc2F)c1
InChIInChI=1S/C29H26F4N4O2/c30-23-14-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)11-12-24(23)35-28(38)25-15-26(29(31,32)33)36-37(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27H,9-10,16-17,34H2,(H,35,38)
InChIKeyHBXVQXKJLUQKAE-UHFFFAOYSA-N
XLogP6.26
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.26
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-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355605) is 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C(OCC3CC3)c3ccccc3)cc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HBXVQXKJLUQKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O2/c30-23-14-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)11-12-24(23)35-28(38)25-15-26(29(31,32)33)36-37(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27H,9-10,16-17,34H2,(H,35,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 6.26, 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-[4-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).