N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid

C54H51BrF2N14O9S2 — CID 159371012

IUPACN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(-n4cccn4)cnc3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1cnc2cc(-n3cccn3)cnc2c1
InChIInChI=1S/C22H21FN6O3S.C12H8N4O2.C10H7BrN2O2.C10H15FN2O2S/c1-13-7-17(18(23)10-19(13)28-33(3,31)32)14(2)27-22(30)15-8-20-21(24-11-15)9-16(12-25-20)29-6-4-5-26-29;17-12(18)8-4-10-11(13-6-8)5-9(7-14-10)16-3-1-2-15-16;1-15-10(14)6-2-8-9(12-4-6)3-7(11)5-13-8;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h4-12,14,28H,1-3H3,(H,27,30);1-7H,(H,17,18);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t14-;;;7-/m1..1/s1
InChIKeyLJSZVYNHXINOKG-DXKKXHIOSA-N
MW1222.12 g/mol
LogP8.34
Rot. Bonds12

About N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid

N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid (PubChem CID 159371012) has the molecular formula C54H51BrF2N14O9S2 and a molecular weight of 1222.12 g/mol. Its IUPAC name is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid
PubChem CID159371012
Molecular FormulaC54H51BrF2N14O9S2
Molecular Weight1222.12 g/mol
Exact Mass1220.26
IUPAC NameN-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(-n4cccn4)cnc3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1cnc2cc(-n3cccn3)cnc2c1
InChIInChI=1S/C22H21FN6O3S.C12H8N4O2.C10H7BrN2O2.C10H15FN2O2S/c1-13-7-17(18(23)10-19(13)28-33(3,31)32)14(2)27-22(30)15-8-20-21(24-11-15)9-16(12-25-20)29-6-4-5-26-29;17-12(18)8-4-10-11(13-6-8)5-9(7-14-10)16-3-1-2-15-16;1-15-10(14)6-2-8-9(12-4-6)3-7(11)5-13-8;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h4-12,14,28H,1-3H3,(H,27,30);1-7H,(H,17,18);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t14-;;;7-/m1..1/s1
InChIKeyLJSZVYNHXINOKG-DXKKXHIOSA-N
XLogP8.34
TPSA324.04 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.12
LogP ≤ 58.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;7-bromo-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate
CID 157081056
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrrolidin-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrrolidin-1-yl-1,5-naphthyridine-3-carboxylic acid
CID 157462576
N-(6-bromo-5-fluoro-2-methyl-3-pyridinyl)methanesulfonamide;5-[3-fluoro-5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;5-fluoro-2-methylpyridin-3-amine;N-(5-fluoro-2-methyl-3-pyridinyl)methanesulfonamide;[(1S)-2-fluoro-1-phenylethyl] 2-[5-[3-fluoro-5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 158292196
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;7-cyclopropyl-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;methyl 7-cyclopropyl-1,5-naphthyridine-3-carboxylate
CID 159536258

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid (CID 159371012) is N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid is COC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(-n4cccn4)cnc3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1cnc2cc(-n3cccn3)cnc2c1.
What is the InChIKey of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is LJSZVYNHXINOKG-DXKKXHIOSA-N. The full InChI is InChI=1S/C22H21FN6O3S.C12H8N4O2.C10H7BrN2O2.C10H15FN2O2S/c1-13-7-17(18(23)10-19(13)28-33(3,31)32)14(2)27-22(30)15-8-20-21(24-11-15)9-16(12-25-20)29-6-4-5-26-29;17-12(18)8-4-10-11(13-6-8)5-9(7-14-10)16-3-1-2-15-16;1-15-10(14)6-2-8-9(12-4-6)3-7(11)5-13-8;1-6-4-8(7(2)12)9(11)5-10(6)13-16(3,14)15/h4-12,14,28H,1-3H3,(H,27,30);1-7H,(H,17,18);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t14-;;;7-/m1..1/s1.
What are the key properties of N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid?
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 1222.12 g/mol, XLogP of 8.34, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-7-pyrazol-1-yl-1,5-naphthyridine-3-carboxamide;methyl 7-bromo-1,5-naphthyridine-3-carboxylate;7-pyrazol-1-yl-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159371012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).