N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one

C26H32FN5O4 — CID 143478678

IUPACN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one
SMILESC[C@H](O)[C@@H](O)C(=O)N1CCc2cccnc2C1.N#Cc1cc(F)ccc1N1CCC(CNC=O)CC1
InChIInChI=1S/C14H16FN3O.C12H16N2O3/c15-13-1-2-14(12(7-13)8-16)18-5-3-11(4-6-18)9-17-10-19;1-8(15)11(16)12(17)14-6-4-9-3-2-5-13-10(9)7-14/h1-2,7,10-11H,3-6,9H2,(H,17,19);2-3,5,8,11,15-16H,4,6-7H2,1H3/t;8-,11+/m.0/s1
InChIKeyHJCKBUZBWOXCIQ-ROOOVUHGSA-N
MW497.57 g/mol
LogP1.37
Rot. Bonds6

About N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one

N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one (PubChem CID 143478678) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one.

Molecular Properties

Compound NameN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one
PubChem CID143478678
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC NameN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one
SMILESC[C@H](O)[C@@H](O)C(=O)N1CCc2cccnc2C1.N#Cc1cc(F)ccc1N1CCC(CNC=O)CC1
InChIInChI=1S/C14H16FN3O.C12H16N2O3/c15-13-1-2-14(12(7-13)8-16)18-5-3-11(4-6-18)9-17-10-19;1-8(15)11(16)12(17)14-6-4-9-3-2-5-13-10(9)7-14/h1-2,7,10-11H,3-6,9H2,(H,17,19);2-3,5,8,11,15-16H,4,6-7H2,1H3/t;8-,11+/m.0/s1
InChIKeyHJCKBUZBWOXCIQ-ROOOVUHGSA-N
XLogP1.37
TPSA129.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one with MolForge

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Related Compounds

N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide
CID 163455179
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide
CID 143154102
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
[(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate
CID 58923075
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 121109003
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,4-difluorophenyl)oxamide
CID 121107759
methyl 6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 76851912
(2R,3R)-N-[[1-(2-bromo-4-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[(3R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)butanamide
CID 160959462
(2R,3R)-N-[[1-(2-chloro-6-cyanophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(2-cyano-3-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[1-(2-methoxyphenyl)piperidin-4-yl]methyl]-4-oxobutanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]butanamide;(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[1-[3-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]methyl]butanamide
CID 158319433
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidin-2-yl]acetate
CID 63673479

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one?
The IUPAC name of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one (CID 143478678) is N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one.
What is the SMILES notation for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one?
The canonical SMILES for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one is C[C@H](O)[C@@H](O)C(=O)N1CCc2cccnc2C1.N#Cc1cc(F)ccc1N1CCC(CNC=O)CC1.
What is the InChIKey of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one?
The InChIKey is HJCKBUZBWOXCIQ-ROOOVUHGSA-N. The full InChI is InChI=1S/C14H16FN3O.C12H16N2O3/c15-13-1-2-14(12(7-13)8-16)18-5-3-11(4-6-18)9-17-10-19;1-8(15)11(16)12(17)14-6-4-9-3-2-5-13-10(9)7-14/h1-2,7,10-11H,3-6,9H2,(H,17,19);2-3,5,8,11,15-16H,4,6-7H2,1H3/t;8-,11+/m.0/s1.
What are the key properties of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one?
N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one has a molecular weight of 497.57 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one is sourced from PubChem (CID 143478678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).