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

C56H61BrF2N12O9S2 — CID 157462576

IUPACN-[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
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(N4CCCC4)cnc3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1cnc2cc(N3CCCC3)cnc2c1
InChIInChI=1S/C23H26FN5O3S.C13H13N3O2.C10H7BrN2O2.C10H15FN2O2S/c1-14-8-18(19(24)11-20(14)28-33(3,31)32)15(2)27-23(30)16-9-21-22(25-12-16)10-17(13-26-21)29-6-4-5-7-29;17-13(18)9-5-11-12(14-7-9)6-10(8-15-11)16-3-1-2-4-16;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/h8-13,15,28H,4-7H2,1-3H3,(H,27,30);5-8H,1-4H2,(H,17,18);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;7-/m1..1/s1
InChIKeyBUCGGPUMAAXTCH-QMNWBBAYSA-N
MW1228.21 g/mol
LogP9.17
Rot. Bonds12

About 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

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 (PubChem CID 157462576) has the molecular formula C56H61BrF2N12O9S2 and a molecular weight of 1228.21 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-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.

Molecular Properties

Compound NameN-[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
PubChem CID157462576
Molecular FormulaC56H61BrF2N12O9S2
Molecular Weight1228.21 g/mol
Exact Mass1226.33
IUPAC NameN-[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
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(N4CCCC4)cnc3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1cnc2cc(N3CCCC3)cnc2c1
InChIInChI=1S/C23H26FN5O3S.C13H13N3O2.C10H7BrN2O2.C10H15FN2O2S/c1-14-8-18(19(24)11-20(14)28-33(3,31)32)15(2)27-23(30)16-9-21-22(25-12-16)10-17(13-26-21)29-6-4-5-7-29;17-13(18)9-5-11-12(14-7-9)6-10(8-15-11)16-3-1-2-4-16;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/h8-13,15,28H,4-7H2,1-3H3,(H,27,30);5-8H,1-4H2,(H,17,18);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;7-/m1..1/s1
InChIKeyBUCGGPUMAAXTCH-QMNWBBAYSA-N
XLogP9.17
TPSA294.88 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.21
LogP ≤ 59.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 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 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;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?
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-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) is 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.
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-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?
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-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 is COC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(N4CCCC4)cnc3c2)c(F)cc1NS(C)(=O)=O.O=C(O)c1cnc2cc(N3CCCC3)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-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?
The InChIKey is BUCGGPUMAAXTCH-QMNWBBAYSA-N. The full InChI is InChI=1S/C23H26FN5O3S.C13H13N3O2.C10H7BrN2O2.C10H15FN2O2S/c1-14-8-18(19(24)11-20(14)28-33(3,31)32)15(2)27-23(30)16-9-21-22(25-12-16)10-17(13-26-21)29-6-4-5-7-29;17-13(18)9-5-11-12(14-7-9)6-10(8-15-11)16-3-1-2-4-16;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/h8-13,15,28H,4-7H2,1-3H3,(H,27,30);5-8H,1-4H2,(H,17,18);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t15-;;;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-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?
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 has a molecular weight of 1228.21 g/mol, XLogP of 9.17, 12 rotatable bonds, 5 hydrogen bond donors, and 17 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-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 is sourced from PubChem (CID 157462576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).