N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide

C27H27N3O3 — CID 67262261

IUPACN-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCC[C@H](Cc2ccccc2)N(C)C(=O)c2coc3ccccc23)n1
InChIInChI=1S/C27H27N3O3/c1-19-9-8-13-24(29-19)26(31)28-16-15-21(17-20-10-4-3-5-11-20)30(2)27(32)23-18-33-25-14-7-6-12-22(23)25/h3-14,18,21H,15-17H2,1-2H3,(H,28,31)/t21-/m1/s1
InChIKeyJEFVYCJJLGXMFX-OAQYLSRUSA-N
MW441.53 g/mol
LogP4.64
Rot. Bonds8

About N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide

N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide (PubChem CID 67262261) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide
PubChem CID67262261
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCC[C@H](Cc2ccccc2)N(C)C(=O)c2coc3ccccc23)n1
InChIInChI=1S/C27H27N3O3/c1-19-9-8-13-24(29-19)26(31)28-16-15-21(17-20-10-4-3-5-11-20)30(2)27(32)23-18-33-25-14-7-6-12-22(23)25/h3-14,18,21H,15-17H2,1-2H3,(H,28,31)/t21-/m1/s1
InChIKeyJEFVYCJJLGXMFX-OAQYLSRUSA-N
XLogP4.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide (CID 67262261) is N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NCC[C@H](Cc2ccccc2)N(C)C(=O)c2coc3ccccc23)n1.
What is the InChIKey of N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide?
The InChIKey is JEFVYCJJLGXMFX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-9-8-13-24(29-19)26(31)28-16-15-21(17-20-10-4-3-5-11-20)30(2)27(32)23-18-33-25-14-7-6-12-22(23)25/h3-14,18,21H,15-17H2,1-2H3,(H,28,31)/t21-/m1/s1.
What are the key properties of N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide?
N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[1-benzofuran-3-carbonyl(methyl)amino]-4-phenylbutyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 67262261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).