[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane

C23H26F3N3O2 — CID 144770591

IUPAC[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
SMILESCC.CC1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CN)cc4c3)nc2)C1
InChIInChI=1S/C21H20F3N3O2.C2H6/c1-12-4-5-27(11-12)20(28)13-2-3-18(26-10-13)14-6-15-7-16(9-25)29-19(15)17(8-14)21(22,23)24;1-2/h2-3,6-8,10,12H,4-5,9,11,25H2,1H3;1-2H3
InChIKeyKFFHVCAAPVTUIK-UHFFFAOYSA-N
MW433.47 g/mol
LogP5.48
Rot. Bonds3

About [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane

[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane (PubChem CID 144770591) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane.

Molecular Properties

Compound Name[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
PubChem CID144770591
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
SMILESCC.CC1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CN)cc4c3)nc2)C1
InChIInChI=1S/C21H20F3N3O2.C2H6/c1-12-4-5-27(11-12)20(28)13-2-3-18(26-10-13)14-6-15-7-16(9-25)29-19(15)17(8-14)21(22,23)24;1-2/h2-3,6-8,10,12H,4-5,9,11,25H2,1H3;1-2H3
InChIKeyKFFHVCAAPVTUIK-UHFFFAOYSA-N
XLogP5.48
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 144770617
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 144770868
[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602330
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764350
6-[2-(aminomethyl)-7-methoxy-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 139451998
(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
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 121428261
(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one
CID 158347806
[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602355
3-(6-amino-3-pyridinyl)-N-[[7-(trifluoromethyl)-5-[5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-1-benzofuran-2-yl]methyl]propanamide
CID 139452052
(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide
CID 123394141
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-chloropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123622260

Frequently Asked Questions

What is the IUPAC name of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane?
The IUPAC name of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane (CID 144770591) is [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane.
What is the SMILES notation for [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane?
The canonical SMILES for [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane is CC.CC1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CN)cc4c3)nc2)C1.
What is the InChIKey of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane?
The InChIKey is KFFHVCAAPVTUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2.C2H6/c1-12-4-5-27(11-12)20(28)13-2-3-18(26-10-13)14-6-15-7-16(9-25)29-19(15)17(8-14)21(22,23)24;1-2/h2-3,6-8,10,12H,4-5,9,11,25H2,1H3;1-2H3.
What are the key properties of [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane?
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane has a molecular weight of 433.47 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane is sourced from PubChem (CID 144770591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).