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

C39H40Br2F2N8O7S2 — CID 157081056

IUPACN-[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
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(Br)cnc3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C19H18BrFN4O3S.C10H7BrN2O2.C10H15FN2O2S/c1-10-4-14(15(21)7-16(10)25-29(3,27)28)11(2)24-19(26)12-5-17-18(22-8-12)6-13(20)9-23-17;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/h4-9,11,25H,1-3H3,(H,24,26);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t11-;;7-/m1.1/s1
InChIKeyADNVXCYCRXJZFA-VOIBCKRNSA-N
MW994.74 g/mol
LogP7.41
Rot. Bonds9

About 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

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 (PubChem CID 157081056) has the molecular formula C39H40Br2F2N8O7S2 and a molecular weight of 994.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157081056
Molecular FormulaC39H40Br2F2N8O7S2
Molecular Weight994.74 g/mol
Exact Mass992.08
IUPAC NameN-[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
SMILESCOC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(Br)cnc3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C19H18BrFN4O3S.C10H7BrN2O2.C10H15FN2O2S/c1-10-4-14(15(21)7-16(10)25-29(3,27)28)11(2)24-19(26)12-5-17-18(22-8-12)6-13(20)9-23-17;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/h4-9,11,25H,1-3H3,(H,24,26);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t11-;;7-/m1.1/s1
InChIKeyADNVXCYCRXJZFA-VOIBCKRNSA-N
XLogP7.41
TPSA225.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.74
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[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
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
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;N-[(1R)-1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]quinoline-3-carboxamide;quinoline-3-carboxylic acid
CID 161198491
4-Bromo-6-fluoroquinoline-3-carboxylic acid;(4-bromo-6-fluoroquinolin-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;ethyl 4-bromo-6-fluoroquinoline-3-carboxylate;[6-fluoro-4-[4-(1-isocyanocyclopropyl)phenyl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 161896898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cnc2cc(Br)cnc2c1.Cc1cc([C@@H](C)N)c(F)cc1NS(C)(=O)=O.Cc1cc([C@@H](C)NC(=O)c2cnc3cc(Br)cnc3c2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is ADNVXCYCRXJZFA-VOIBCKRNSA-N. The full InChI is InChI=1S/C19H18BrFN4O3S.C10H7BrN2O2.C10H15FN2O2S/c1-10-4-14(15(21)7-16(10)25-29(3,27)28)11(2)24-19(26)12-5-17-18(22-8-12)6-13(20)9-23-17;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/h4-9,11,25H,1-3H3,(H,24,26);2-5H,1H3;4-5,7,13H,12H2,1-3H3/t11-;;7-/m1.1/s1.
What are the key properties of 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?
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 has a molecular weight of 994.74 g/mol, XLogP of 7.41, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157081056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).