1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide

C27H26ClF3N4O2 — CID 139543989

IUPAC1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)NC34CC5CC(C3)C(F)(F)C(C5)C4)cn(-c3ccc(F)cc3Cl)c2n1
InChIInChI=1S/C27H26ClF3N4O2/c1-34(2)22-6-4-18-23(36)19(13-35(24(18)32-22)21-5-3-17(29)9-20(21)28)25(37)33-26-10-14-7-15(11-26)27(30,31)16(8-14)12-26/h3-6,9,13-16H,7-8,10-12H2,1-2H3,(H,33,37)
InChIKeySUAWPGLLSZIWRR-UHFFFAOYSA-N
MW530.98 g/mol
LogP5.19
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide

1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 139543989) has the molecular formula C27H26ClF3N4O2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID139543989
Molecular FormulaC27H26ClF3N4O2
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)NC34CC5CC(C3)C(F)(F)C(C5)C4)cn(-c3ccc(F)cc3Cl)c2n1
InChIInChI=1S/C27H26ClF3N4O2/c1-34(2)22-6-4-18-23(36)19(13-35(24(18)32-22)21-5-3-17(29)9-20(21)28)25(37)33-26-10-14-7-15(11-26)27(30,31)16(8-14)12-26/h3-6,9,13-16H,7-8,10-12H2,1-2H3,(H,33,37)
InChIKeySUAWPGLLSZIWRR-UHFFFAOYSA-N
XLogP5.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.98
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(7-methyl-3-(4-methylbenzoyl)-4-oxo-1,8-naphthyridin-1(4H)-yl)acetamide
CID 16024513
N-cyclohexyl-1-benzyl-7-chloro-1,8-naphthyridin-4(1H)-on-3-carboxamide
CID 16086900
7-chloro-N-cyclohexyl-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 16086901
7-chloro-N-cyclohexyl-1-[(4-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 16086907
N-(2-anilino-2-oxo-1-phenylethyl)-7-chloro-6-fluoro-4-oxo-1-prop-2-ynyl-1,8-naphthyridine-3-carboxamide
CID 44138530
N-(3-anilino-3-oxo-1-phenylpropyl)-7-chloro-4-oxo-1-prop-2-ynyl-1,8-naphthyridine-3-carboxamide
CID 44140337
N-[2-(4-chlorophenyl)ethyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 2129287
N-(2-chloro-4-fluorophenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3(4H)-yl)acetamide
CID 16029294
2-[3-(3-chlorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 15988349
N-(3-Acetylphenyl)-2-[3-(3-chlorobenzoyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-1-YL]acetamide
CID 15988351
2-(3-(3-chlorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1(4H)-yl)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 16024685
N-(2-anilino-2-oxo-1-phenylethyl)-7-chloro-4-oxo-1-prop-2-ynyl-1,8-naphthyridine-3-carboxamide
CID 44138527

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 139543989) is 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide is CN(C)c1ccc2c(=O)c(C(=O)NC34CC5CC(C3)C(F)(F)C(C5)C4)cn(-c3ccc(F)cc3Cl)c2n1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is SUAWPGLLSZIWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O2/c1-34(2)22-6-4-18-23(36)19(13-35(24(18)32-22)21-5-3-17(29)9-20(21)28)25(37)33-26-10-14-7-15(11-26)27(30,31)16(8-14)12-26/h3-6,9,13-16H,7-8,10-12H2,1-2H3,(H,33,37).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 530.98 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 139543989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).