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

C55H57BrF2N10O9S2 — CID 159536258

IUPACN-[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
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.COC(=O)c1cnc2cc(C3CC3)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(C4CC4)cnc3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C22H23FN4O3S.C13H12N2O2.C10H7BrN2O2.C10H15FN2O2S/c1-12-6-17(18(23)9-19(12)27-31(3,29)30)13(2)26-22(28)16-8-21-20(25-11-16)7-15(10-24-21)14-4-5-14;1-17-13(16)10-5-12-11(15-7-10)4-9(6-14-12)8-2-3-8;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/h6-11,13-14,27H,4-5H2,1-3H3,(H,26,28);4-8H,2-3H2,1H3;2-5H,1H3;4-5,7,13H,12H2,1-3H3/t13-;;;7-/m1..1/s1
InChIKeyMDPYSWRXQQNANA-KLDSXLCWSA-N
MW1184.16 g/mol
LogP9.82
Rot. Bonds12

About 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

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 (PubChem CID 159536258) has the molecular formula C55H57BrF2N10O9S2 and a molecular weight of 1184.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159536258
Molecular FormulaC55H57BrF2N10O9S2
Molecular Weight1184.16 g/mol
Exact Mass1182.29
IUPAC NameN-[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
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.COC(=O)c1cnc2cc(C3CC3)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(C4CC4)cnc3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C22H23FN4O3S.C13H12N2O2.C10H7BrN2O2.C10H15FN2O2S/c1-12-6-17(18(23)9-19(12)27-31(3,29)30)13(2)26-22(28)16-8-21-20(25-11-16)7-15(10-24-21)14-4-5-14;1-17-13(16)10-5-12-11(15-7-10)4-9(6-14-12)8-2-3-8;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/h6-11,13-14,27H,4-5H2,1-3H3,(H,26,28);4-8H,2-3H2,1H3;2-5H,1H3;4-5,7,13H,12H2,1-3H3/t13-;;;7-/m1..1/s1
InChIKeyMDPYSWRXQQNANA-KLDSXLCWSA-N
XLogP9.82
TPSA277.40 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.16
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cnc2cc(Br)cnc2c1.COC(=O)c1cnc2cc(C3CC3)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(C4CC4)cnc3c2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is MDPYSWRXQQNANA-KLDSXLCWSA-N. The full InChI is InChI=1S/C22H23FN4O3S.C13H12N2O2.C10H7BrN2O2.C10H15FN2O2S/c1-12-6-17(18(23)9-19(12)27-31(3,29)30)13(2)26-22(28)16-8-21-20(25-11-16)7-15(10-24-21)14-4-5-14;1-17-13(16)10-5-12-11(15-7-10)4-9(6-14-12)8-2-3-8;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/h6-11,13-14,27H,4-5H2,1-3H3,(H,26,28);4-8H,2-3H2,1H3;2-5H,1H3;4-5,7,13H,12H2,1-3H3/t13-;;;7-/m1..1/s1.
What are the key properties of 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?
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 has a molecular weight of 1184.16 g/mol, XLogP of 9.82, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159536258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).