N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide

C23H28FN4O2+ — CID 131954200

IUPACN-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC[NH2+]CC1
InChIInChI=1S/C23H27FN4O2/c24-17-5-1-15(2-6-17)13-20-18(16-3-4-16)7-8-19(27-20)22(30)28-23(14-21(25)29)9-11-26-12-10-23/h1-2,5-8,16,26H,3-4,9-14H2,(H2,25,29)(H,28,30)/p+1
InChIKeyCTMRNVILYKICOA-UHFFFAOYSA-O
MW411.50 g/mol
LogP1.39
Rot. Bonds7

About N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide

N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide (PubChem CID 131954200) has the molecular formula C23H28FN4O2+ and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
PubChem CID131954200
Molecular FormulaC23H28FN4O2+
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
SMILESNC(=O)CC1(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC[NH2+]CC1
InChIInChI=1S/C23H27FN4O2/c24-17-5-1-15(2-6-17)13-20-18(16-3-4-16)7-8-19(27-20)22(30)28-23(14-21(25)29)9-11-26-12-10-23/h1-2,5-8,16,26H,3-4,9-14H2,(H2,25,29)(H,28,30)/p+1
InChIKeyCTMRNVILYKICOA-UHFFFAOYSA-O
XLogP1.39
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1S)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 131997002
4-N-cyclopropyl-2-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 132185545
6-benzyl-2-N-methyl-4-N-[(1S,2S)-2-methylcyclopropyl]pyridine-2,4-dicarboxamide
CID 132186011
N-(4-((1R,3S)-3-aminocyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 59226389
N-[2-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]phenyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 118374760
(S)-N-(2-Oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)-3-phenyl-2-(1-(pyridin-2-yl)cyclopropylamino)propanamide
CID 46853632
N-[2-(1-benzylpiperidin-4-yl)ethyl]pyridine-2-carboxamide dihydrochloride
CID 14783879
N-[(1s)-2-Amino-1-Phenylethyl]-2-[(4s)-7-(2-Fluoro-4-Pyridinyl)-1-Oxo-1,2,3,4-Tetrahydropyrrolo[1,2-A]pyrazin-4-Yl]acetamide
CID 72696912
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-2-carboxamide;hydrochloride
CID 145968016
N-[2-[(4-fluorobenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2986306
N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-2-carboxamide
CID 2986895

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide (CID 131954200) is N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide is NC(=O)CC1(NC(=O)c2ccc(C3CC3)c(Cc3ccc(F)cc3)n2)CC[NH2+]CC1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
The InChIKey is CTMRNVILYKICOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27FN4O2/c24-17-5-1-15(2-6-17)13-20-18(16-3-4-16)7-8-19(27-20)22(30)28-23(14-21(25)29)9-11-26-12-10-23/h1-2,5-8,16,26H,3-4,9-14H2,(H2,25,29)(H,28,30)/p+1.
What are the key properties of N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide?
N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)piperidin-1-ium-4-yl]-5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 131954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).