N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide

C26H25N3O3 — CID 177166731

IUPACN-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide
SMILESC#Cc1ccc(C[C@H](NC(=O)c2ccco2)C(=O)N2CCCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C26H25N3O3/c1-2-19-10-12-20(13-11-19)17-22(28-25(30)24-9-6-16-32-24)26(31)29-15-4-3-8-23(29)21-7-5-14-27-18-21/h1,5-7,9-14,16,18,22-23H,3-4,8,15,17H2,(H,28,30)/t22-,23+/m0/s1
InChIKeyUNAIMMWQGFCPPN-XZOQPEGZSA-N
MW427.50 g/mol
LogP3.75
Rot. Bonds6

About N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide

N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide (PubChem CID 177166731) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide
PubChem CID177166731
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide
SMILESC#Cc1ccc(C[C@H](NC(=O)c2ccco2)C(=O)N2CCCC[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C26H25N3O3/c1-2-19-10-12-20(13-11-19)17-22(28-25(30)24-9-6-16-32-24)26(31)29-15-4-3-8-23(29)21-7-5-14-27-18-21/h1,5-7,9-14,16,18,22-23H,3-4,8,15,17H2,(H,28,30)/t22-,23+/m0/s1
InChIKeyUNAIMMWQGFCPPN-XZOQPEGZSA-N
XLogP3.75
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-3-phenyl-1-(2-phenylpiperidin-1-yl)propan-2-yl]benzamide
CID 155011720
2-amino-3-(4-propylphenyl)-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 177166738
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
N-[1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]furan-2-carboxamide
CID 55550533
2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
CID 55125872
(4R)-1-(furan-2-ylmethyl)-4-[(2S)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 99998905
N-[1-[4-(cyclobutylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 166257021
2-[[4-methyl-1-oxo-1-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]pentan-2-yl]amino]butanoic acid
CID 174424465
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
morpholin-4-yl-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 3810055
N-[1-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55708734
3-(cyclobutanecarbonylamino)-N-[(2S)-1-oxo-3-phenyl-1-(2-pyridin-3-yl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzamide
CID 154660580

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide (CID 177166731) is N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide is C#Cc1ccc(C[C@H](NC(=O)c2ccco2)C(=O)N2CCCC[C@@H]2c2cccnc2)cc1.
What is the InChIKey of N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide?
The InChIKey is UNAIMMWQGFCPPN-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-19-10-12-20(13-11-19)17-22(28-25(30)24-9-6-16-32-24)26(31)29-15-4-3-8-23(29)21-7-5-14-27-18-21/h1,5-7,9-14,16,18,22-23H,3-4,8,15,17H2,(H,28,30)/t22-,23+/m0/s1.
What are the key properties of N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide?
N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-ethynylphenyl)-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 177166731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).