2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate

C97H96BrCl4N23O15 — CID 160750935

IUPAC2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N)c(Br)cnc21.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(C)C3)c2N)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2N)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)OC(C)(C)C)c2N)cn1
InChIInChI=1S/C27H28ClN7O3.C26H27ClN6O4.C22H22BrClN4O4.C22H19ClN6O4/c1-27(2)14-34(15-27)22(36)13-35-24-19(23(29)21(11-30-24)17-10-32-33(3)12-17)8-20(26(35)38)25(37)31-9-16-4-6-18(28)7-5-16;1-26(2,3)37-21(34)14-33-23-18(22(28)20(12-29-23)16-11-31-32(4)13-16)9-19(25(33)36)24(35)30-10-15-5-7-17(27)8-6-15;1-22(2,3)32-17(29)11-28-19-14(18(25)16(23)10-26-19)8-15(21(28)31)20(30)27-9-12-4-6-13(24)7-5-12;1-28-10-13(8-27-28)17-9-25-20-15(19(17)24)6-16(22(33)29(20)11-18(30)31)21(32)26-7-12-2-4-14(23)5-3-12/h4-8,10-12H,9,13-15H2,1-3H3,(H2,29,30)(H,31,37);5-9,11-13H,10,14H2,1-4H3,(H2,28,29)(H,30,35);4-8,10H,9,11H2,1-3H3,(H2,25,26)(H,27,30);2-6,8-10H,7,11H2,1H3,(H2,24,25)(H,26,32)(H,30,31)
InChIKeyRWUQUISAJYWRJJ-UHFFFAOYSA-N
MW2045.70 g/mol
LogP11.85
Rot. Bonds23

About 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate

2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate (PubChem CID 160750935) has the molecular formula C97H96BrCl4N23O15 and a molecular weight of 2045.70 g/mol. Its IUPAC name is 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate.

Molecular Properties

Compound Name2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate
PubChem CID160750935
Molecular FormulaC97H96BrCl4N23O15
Molecular Weight2045.70 g/mol
Exact Mass2041.54
IUPAC Name2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N)c(Br)cnc21.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(C)C3)c2N)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2N)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)OC(C)(C)C)c2N)cn1
InChIInChI=1S/C27H28ClN7O3.C26H27ClN6O4.C22H22BrClN4O4.C22H19ClN6O4/c1-27(2)14-34(15-27)22(36)13-35-24-19(23(29)21(11-30-24)17-10-32-33(3)12-17)8-20(26(35)38)25(37)31-9-16-4-6-18(28)7-5-16;1-26(2,3)37-21(34)14-33-23-18(22(28)20(12-29-23)16-11-31-32(4)13-16)9-19(25(33)36)24(35)30-10-15-5-7-17(27)8-6-15;1-22(2,3)32-17(29)11-28-19-14(18(25)16(23)10-26-19)8-15(21(28)31)20(30)27-9-12-4-6-13(24)7-5-12;1-28-10-13(8-27-28)17-9-25-20-15(19(17)24)6-16(22(33)29(20)11-18(30)31)21(32)26-7-12-2-4-14(23)5-3-12/h4-8,10-12H,9,13-15H2,1-3H3,(H2,29,30)(H,31,37);5-9,11-13H,10,14H2,1-4H3,(H2,28,29)(H,30,35);4-8,10H,9,11H2,1-3H3,(H2,25,26)(H,27,30);2-6,8-10H,7,11H2,1H3,(H2,24,25)(H,26,32)(H,30,31)
InChIKeyRWUQUISAJYWRJJ-UHFFFAOYSA-N
XLogP11.85
TPSA523.71 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds23
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.70
LogP ≤ 511.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Analyze 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate?
The IUPAC name of 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate (CID 160750935) is 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate.
What is the SMILES notation for 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate?
The canonical SMILES for 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2c(N)c(Br)cnc21.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)N3CC(C)(C)C3)c2N)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)O)c2N)cn1.Cn1cc(-c2cnc3c(cc(C(=O)NCc4ccc(Cl)cc4)c(=O)n3CC(=O)OC(C)(C)C)c2N)cn1.
What is the InChIKey of 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate?
The InChIKey is RWUQUISAJYWRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O3.C26H27ClN6O4.C22H22BrClN4O4.C22H19ClN6O4/c1-27(2)14-34(15-27)22(36)13-35-24-19(23(29)21(11-30-24)17-10-32-33(3)12-17)8-20(26(35)38)25(37)31-9-16-4-6-18(28)7-5-16;1-26(2,3)37-21(34)14-33-23-18(22(28)20(12-29-23)16-11-31-32(4)13-16)9-19(25(33)36)24(35)30-10-15-5-7-17(27)8-6-15;1-22(2,3)32-17(29)11-28-19-14(18(25)16(23)10-26-19)8-15(21(28)31)20(30)27-9-12-4-6-13(24)7-5-12;1-28-10-13(8-27-28)17-9-25-20-15(19(17)24)6-16(22(33)29(20)11-18(30)31)21(32)26-7-12-2-4-14(23)5-3-12/h4-8,10-12H,9,13-15H2,1-3H3,(H2,29,30)(H,31,37);5-9,11-13H,10,14H2,1-4H3,(H2,28,29)(H,30,35);4-8,10H,9,11H2,1-3H3,(H2,25,26)(H,27,30);2-6,8-10H,7,11H2,1H3,(H2,24,25)(H,26,32)(H,30,31).
What are the key properties of 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate?
2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate has a molecular weight of 2045.70 g/mol, XLogP of 11.85, 23 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid;5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridine-3-carboxamide;tert-butyl 2-[5-amino-6-bromo-3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[5-amino-3-[(4-chlorophenyl)methylcarbamoyl]-6-(1-methylpyrazol-4-yl)-2-oxo-1,8-naphthyridin-1-yl]acetate is sourced from PubChem (CID 160750935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).