[8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine

C47H43F3N8O4 — CID 171929275

IUPAC[8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESCOCCNC(=O)c1ccc2cncc(-c3ccccc3)c2n1.NCc1ccc(C(F)(F)F)nc1.O=C(c1ccc2cncc(-c3cc4ccccc4o3)c2n1)N1CCCCC1
InChIInChI=1S/C22H19N3O2.C18H17N3O2.C7H7F3N2/c26-22(25-10-4-1-5-11-25)18-9-8-16-13-23-14-17(21(16)24-18)20-12-15-6-2-3-7-19(15)27-20;1-23-10-9-20-18(22)16-8-7-14-11-19-12-15(17(14)21-16)13-5-3-2-4-6-13;8-7(9,10)6-2-1-5(3-11)4-12-6/h2-3,6-9,12-14H,1,4-5,10-11H2;2-8,11-12H,9-10H2,1H3,(H,20,22);1-2,4H,3,11H2
InChIKeyGOHFVVJRIDCTPR-UHFFFAOYSA-N
MW840.91 g/mol
LogP8.90
Rot. Bonds8

About [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine

[8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine (PubChem CID 171929275) has the molecular formula C47H43F3N8O4 and a molecular weight of 840.91 g/mol. Its IUPAC name is [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine
PubChem CID171929275
Molecular FormulaC47H43F3N8O4
Molecular Weight840.91 g/mol
Exact Mass840.34
IUPAC Name[8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESCOCCNC(=O)c1ccc2cncc(-c3ccccc3)c2n1.NCc1ccc(C(F)(F)F)nc1.O=C(c1ccc2cncc(-c3cc4ccccc4o3)c2n1)N1CCCCC1
InChIInChI=1S/C22H19N3O2.C18H17N3O2.C7H7F3N2/c26-22(25-10-4-1-5-11-25)18-9-8-16-13-23-14-17(21(16)24-18)20-12-15-6-2-3-7-19(15)27-20;1-23-10-9-20-18(22)16-8-7-14-11-19-12-15(17(14)21-16)13-5-3-2-4-6-13;8-7(9,10)6-2-1-5(3-11)4-12-6/h2-3,6-9,12-14H,1,4-5,10-11H2;2-8,11-12H,9-10H2,1H3,(H,20,22);1-2,4H,3,11H2
InChIKeyGOHFVVJRIDCTPR-UHFFFAOYSA-N
XLogP8.90
TPSA162.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.91
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-((2S)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)-2-(N-(2,2,2-trifluoroethyl)carbamoyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493830
(2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-3-ylmethyl)butyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 9940105
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{[5-(pyridin-2-yl)furan-2-yl]methyl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10122981
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-3-ylmethyl)butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10233723
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-4-ylmethyl)butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10233724
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{[5-(pyridin-3-yl)furan-2-yl]methyl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10283706
5-((2S)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)-2-(N-(2,2,3,3,3-pentafluoropropyl)carbamoyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493831
5-((2S)-4-(1-furano(4,5-c)pyridin-2-yl-isopropyl)-2-(N-(3,3,3-trifluoropropyl)carbamoyl)piperazinyl)(4S,2R)-N-((3S,4S)-3-hydroxychroman-4-yl)-4-hydroxy-2-benzylpentanamide
CID 493832
N-[4-[8-(6-methoxy-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]-2-morpholin-4-ylacetamide
CID 141509639
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CID 10815708
N-{5-[4-(2-Oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidine-1-carbonyl]-furo[2,3-b]pyridin-2-ylmethyl}-2-(2-oxo-5-trifluoromethyl-2H-pyridin-1-yl)-acetamide
CID 11758421
2-(1-benzofuran-2-yl)-2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
CID 44535503

Frequently Asked Questions

What is the IUPAC name of [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine?
The IUPAC name of [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine (CID 171929275) is [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine.
What is the SMILES notation for [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine?
The canonical SMILES for [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine is COCCNC(=O)c1ccc2cncc(-c3ccccc3)c2n1.NCc1ccc(C(F)(F)F)nc1.O=C(c1ccc2cncc(-c3cc4ccccc4o3)c2n1)N1CCCCC1.
What is the InChIKey of [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine?
The InChIKey is GOHFVVJRIDCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C18H17N3O2.C7H7F3N2/c26-22(25-10-4-1-5-11-25)18-9-8-16-13-23-14-17(21(16)24-18)20-12-15-6-2-3-7-19(15)27-20;1-23-10-9-20-18(22)16-8-7-14-11-19-12-15(17(14)21-16)13-5-3-2-4-6-13;8-7(9,10)6-2-1-5(3-11)4-12-6/h2-3,6-9,12-14H,1,4-5,10-11H2;2-8,11-12H,9-10H2,1H3,(H,20,22);1-2,4H,3,11H2.
What are the key properties of [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine?
[8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine has a molecular weight of 840.91 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-benzofuran-2-yl)-1,6-naphthyridin-2-yl]-piperidin-1-ylmethanone;N-(2-methoxyethyl)-8-phenyl-1,6-naphthyridine-2-carboxamide;[6-(trifluoromethyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 171929275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).