[1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid

C43H45BrClFN6O8S — CID 87263513

IUPAC[1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid
SMILESCC(C)(C)C(COc1ccnc2ccc(Br)cc12)NC(=O)O.CC(C)(C)N(CCOc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12)C(=O)O
InChIInChI=1S/C27H26ClFN4O5S.C16H19BrN2O3/c1-27(2,3)33(26(34)35)12-13-38-24-10-11-30-22-9-4-17(14-21(22)24)18-15-23(25(28)31-16-18)32-39(36,37)20-7-5-19(29)6-8-20;1-16(2,3)14(19-15(20)21)9-22-13-6-7-18-12-5-4-10(17)8-11(12)13/h4-11,14-16,32H,12-13H2,1-3H3,(H,34,35);4-8,14,19H,9H2,1-3H3,(H,20,21)
InChIKeyNLQVLAOWHZBPMV-UHFFFAOYSA-N
MW940.29 g/mol
LogP10.11
Rot. Bonds12

About [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid

[1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid (PubChem CID 87263513) has the molecular formula C43H45BrClFN6O8S and a molecular weight of 940.29 g/mol. Its IUPAC name is [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid.

Molecular Properties

Compound Name[1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid
PubChem CID87263513
Molecular FormulaC43H45BrClFN6O8S
Molecular Weight940.29 g/mol
Exact Mass938.19
IUPAC Name[1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid
SMILESCC(C)(C)C(COc1ccnc2ccc(Br)cc12)NC(=O)O.CC(C)(C)N(CCOc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12)C(=O)O
InChIInChI=1S/C27H26ClFN4O5S.C16H19BrN2O3/c1-27(2,3)33(26(34)35)12-13-38-24-10-11-30-22-9-4-17(14-21(22)24)18-15-23(25(28)31-16-18)32-39(36,37)20-7-5-19(29)6-8-20;1-16(2,3)14(19-15(20)21)9-22-13-6-7-18-12-5-4-10(17)8-11(12)13/h4-11,14-16,32H,12-13H2,1-3H3,(H,34,35);4-8,14,19H,9H2,1-3H3,(H,20,21)
InChIKeyNLQVLAOWHZBPMV-UHFFFAOYSA-N
XLogP10.11
TPSA193.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.29
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-[4-(2-methoxyethoxy)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609700
N-[2-chloro-5-(3-fluoroquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide;ethane
CID 143915344
N-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzoxazol-2-yl]acetamide
CID 53387738
N-[2-chloro-5-[3-(2-phenoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610480
N-[2-chloro-5-[4-(4-methoxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide
CID 44610158
N-[2-chloro-5-[4-(1,1-dioxothiolan-3-yl)oxyquinolin-6-yl]-3-pyridinyl]-N-[[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]sulfamoylmethyl]-4-fluorobenzenesulfonamide
CID 91089535
N-[2-chloro-5-[3-(4-methoxypiperidin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608118
N-[2-chloro-5-(1,7-naphthyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608268
N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-2-methylbenzenesulfonamide
CID 59859963
6-[6-chloro-5-[[2-methoxyethyl(methyl)sulfamoyl]amino]-3-pyridinyl]-4-[2-methoxyethyl(methyl)amino]quinoline
CID 58229472
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-pyridin-4-ylquinazolin-2-yl]acetamide
CID 25144376
N-[2-[(5-bromo-2-chloro-3-pyridinyl)sulfamoyl]-5-methoxyphenyl]-N-[6-[6-chloro-5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]quinolin-2-yl]acetamide
CID 87263488

Frequently Asked Questions

What is the IUPAC name of [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid?
The IUPAC name of [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid (CID 87263513) is [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid.
What is the SMILES notation for [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid?
The canonical SMILES for [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid is CC(C)(C)C(COc1ccnc2ccc(Br)cc12)NC(=O)O.CC(C)(C)N(CCOc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12)C(=O)O.
What is the InChIKey of [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid?
The InChIKey is NLQVLAOWHZBPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O5S.C16H19BrN2O3/c1-27(2,3)33(26(34)35)12-13-38-24-10-11-30-22-9-4-17(14-21(22)24)18-15-23(25(28)31-16-18)32-39(36,37)20-7-5-19(29)6-8-20;1-16(2,3)14(19-15(20)21)9-22-13-6-7-18-12-5-4-10(17)8-11(12)13/h4-11,14-16,32H,12-13H2,1-3H3,(H,34,35);4-8,14,19H,9H2,1-3H3,(H,20,21).
What are the key properties of [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid?
[1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid has a molecular weight of 940.29 g/mol, XLogP of 10.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromoquinolin-4-yl)oxy-3,3-dimethylbutan-2-yl]carbamic acid;tert-butyl-[2-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]-3-pyridinyl]quinolin-4-yl]oxyethyl]carbamic acid is sourced from PubChem (CID 87263513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).