6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide

C18H15F4N3O3 — CID 162596502

IUPAC6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESNCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)n3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C18H15F4N3O3/c19-13-1-2-14(25-15(13)17(27)24-3-4-26)9-5-10-6-11(8-23)28-16(10)12(7-9)18(20,21)22/h1-2,5-7,26H,3-4,8,23H2,(H,24,27)
InChIKeyXKPQXZRKCKTDSF-UHFFFAOYSA-N
MW397.33 g/mol
LogP2.83
Rot. Bonds5

About 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide

6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 162596502) has the molecular formula C18H15F4N3O3 and a molecular weight of 397.33 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide
PubChem CID162596502
Molecular FormulaC18H15F4N3O3
Molecular Weight397.33 g/mol
Exact Mass397.10
IUPAC Name6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESNCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)n3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C18H15F4N3O3/c19-13-1-2-14(25-15(13)17(27)24-3-4-26)9-5-10-6-11(8-23)28-16(10)12(7-9)18(20,21)22/h1-2,5-7,26H,3-4,8,23H2,(H,24,27)
InChIKeyXKPQXZRKCKTDSF-UHFFFAOYSA-N
XLogP2.83
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 154504610
tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 146887038
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 144770868
[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 144770617
(E)-3-(6-amino-3-pyridinyl)-N-[[5-(5-formyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144770659
tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 163898378
4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol
CID 144770671
3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123481666
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764130
4-fluoro-N-(2-hydroxyethyl)benzamide;3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145159431
2-(aminomethyl)-N-(2-hydroxyethyl)-4-oxochromene-6-carboxamide;hydrochloride
CID 126484816
3-amino-6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 169133743

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 162596502) is 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide is NCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)n3)cc(C(F)(F)F)c2o1.
What is the InChIKey of 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The InChIKey is XKPQXZRKCKTDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O3/c19-13-1-2-14(25-15(13)17(27)24-3-4-26)9-5-10-6-11(8-23)28-16(10)12(7-9)18(20,21)22/h1-2,5-7,26H,3-4,8,23H2,(H,24,27).
What are the key properties of 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide?
6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 397.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 162596502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).