N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

C31H31F2N5O2 — CID 139543998

IUPACN-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESN#CC1CCCN(c2ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(-c4ccc(F)cc4F)c3n2)C1
InChIInChI=1S/C31H31F2N5O2/c32-22-3-5-26(25(33)11-22)38-17-24(30(40)36-31-12-19-8-20(13-31)10-21(9-19)14-31)28(39)23-4-6-27(35-29(23)38)37-7-1-2-18(15-34)16-37/h3-6,11,17-21H,1-2,7-10,12-14,16H2,(H,36,40)
InChIKeyNNAUTECBCGIRGR-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.10
Rot. Bonds4

About N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide

N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 139543998) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID139543998
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC NameN-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESN#CC1CCCN(c2ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(-c4ccc(F)cc4F)c3n2)C1
InChIInChI=1S/C31H31F2N5O2/c32-22-3-5-26(25(33)11-22)38-17-24(30(40)36-31-12-19-8-20(13-31)10-21(9-19)14-31)28(39)23-4-6-27(35-29(23)38)37-7-1-2-18(15-34)16-37/h3-6,11,17-21H,1-2,7-10,12-14,16H2,(H,36,40)
InChIKeyNNAUTECBCGIRGR-UHFFFAOYSA-N
XLogP5.10
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135354933
N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355066
methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 139543977
N-(1-adamantyl)-1-(2,4-difluorophenyl)-4-oxo-7-(2-oxoazetidin-1-yl)-1,8-naphthyridine-3-carboxamide
CID 139562568
1-(2,4-difluorophenyl)-7-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155237080
methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 145203182
1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]-1,8-naphthyridin-4-one
CID 159746976
7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54083331
3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one
CID 157358143
1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 155051387
1-(2,4-difluorophenyl)-7-(1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354882

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 139543998) is N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is N#CC1CCCN(c2ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(-c4ccc(F)cc4F)c3n2)C1.
What is the InChIKey of N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NNAUTECBCGIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c32-22-3-5-26(25(33)11-22)38-17-24(30(40)36-31-12-19-8-20(13-31)10-21(9-19)14-31)28(39)23-4-6-27(35-29(23)38)37-7-1-2-18(15-34)16-37/h3-6,11,17-21H,1-2,7-10,12-14,16H2,(H,36,40).
What are the key properties of N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 139543998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).