8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide

C42H42ClF3N6O5 — CID 158108271

IUPAC8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide
SMILESCC(NC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2n1)C(C)(C)O.CC(NC(=O)c1ccc2cncc(-c3ccc(OCC(F)(F)F)cc3)c2n1)C(C)(C)O
InChIInChI=1S/C22H22F3N3O3.C20H20ClN3O2/c1-13(21(2,3)30)27-20(29)18-9-6-15-10-26-11-17(19(15)28-18)14-4-7-16(8-5-14)31-12-22(23,24)25;1-12(20(2,3)26)23-19(25)17-9-6-14-10-22-11-16(18(14)24-17)13-4-7-15(21)8-5-13/h4-11,13,30H,12H2,1-3H3,(H,27,29);4-12,26H,1-3H3,(H,23,25)
InChIKeyFQCIUTSUGUVPPH-UHFFFAOYSA-N
MW803.28 g/mol
LogP7.97
Rot. Bonds10

About 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide

8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide (PubChem CID 158108271) has the molecular formula C42H42ClF3N6O5 and a molecular weight of 803.28 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide
PubChem CID158108271
Molecular FormulaC42H42ClF3N6O5
Molecular Weight803.28 g/mol
Exact Mass802.29
IUPAC Name8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide
SMILESCC(NC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2n1)C(C)(C)O.CC(NC(=O)c1ccc2cncc(-c3ccc(OCC(F)(F)F)cc3)c2n1)C(C)(C)O
InChIInChI=1S/C22H22F3N3O3.C20H20ClN3O2/c1-13(21(2,3)30)27-20(29)18-9-6-15-10-26-11-17(19(15)28-18)14-4-7-16(8-5-14)31-12-22(23,24)25;1-12(20(2,3)26)23-19(25)17-9-6-14-10-22-11-16(18(14)24-17)13-4-7-15(21)8-5-13/h4-11,13,30H,12H2,1-3H3,(H,27,29);4-12,26H,1-3H3,(H,23,25)
InChIKeyFQCIUTSUGUVPPH-UHFFFAOYSA-N
XLogP7.97
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.28
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide with MolForge

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Related Compounds

4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzamide
CID 70682473
4-[4-[[(2S,3S)-1-[[(3S,4S)-1-(butylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 70690877
8-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,6-naphthyridine-2-carboxamide
CID 4384722
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-ethoxybenzamide
CID 44428940
N-{4-[(3R,4R,5S)-3-Amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]pyridin-3-yl}-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide
CID 118646877
US9580418, Example 4
CID 118646910
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide
CID 122199213
4-[4-[[(2S,3S)-1-[[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]phenoxy]-N-[(2S)-1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 127038095
8-(4-methoxyphenyl)-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1,6-naphthyridine-2-carboxamide
CID 3631905
[4-[5-[[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl] 2,2,2-trifluoroacetate;methanamine
CID 68379604
N-(3-Hydroxy-3-methylbutan-2-yl)-8-(4-(2,2,2-trifluoroethoxyl)phenyl)-1,6-naphthyridine-2-carboxamide
CID 75202612
8-[3-Fluoro-4-[2-[4-(morpholine-4-carbonyl)phenoxy]ethoxy]phenyl]-1,6-naphthyridine-2-carboxamide
CID 89472692

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide?
The IUPAC name of 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide (CID 158108271) is 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide is CC(NC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2n1)C(C)(C)O.CC(NC(=O)c1ccc2cncc(-c3ccc(OCC(F)(F)F)cc3)c2n1)C(C)(C)O.
What is the InChIKey of 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide?
The InChIKey is FQCIUTSUGUVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3.C20H20ClN3O2/c1-13(21(2,3)30)27-20(29)18-9-6-15-10-26-11-17(19(15)28-18)14-4-7-16(8-5-14)31-12-22(23,24)25;1-12(20(2,3)26)23-19(25)17-9-6-14-10-22-11-16(18(14)24-17)13-4-7-15(21)8-5-13/h4-11,13,30H,12H2,1-3H3,(H,27,29);4-12,26H,1-3H3,(H,23,25).
What are the key properties of 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide?
8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide has a molecular weight of 803.28 g/mol, XLogP of 7.97, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1,6-naphthyridine-2-carboxamide;N-(3-hydroxy-3-methylbutan-2-yl)-8-[4-(2,2,2-trifluoroethoxy)phenyl]-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 158108271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).