6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C68H90Br2Cl2N12O11S2 — CID 167537471

IUPAC6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.O=C(O)c1ccc(Br)nc1Cl
InChIInChI=1S/C34H44BrClN6O5S.C28H43N5O4S.C6H3BrClNO2/c1-32(2,3)22-16-17-37-25(18-22)24(14-12-21-19-34(7,8)42(20-21)31(44)47-33(4,5)6)38-27-10-9-11-28(40-27)48(45,46)41-30(43)23-13-15-26(35)39-29(23)36;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;7-4-2-1-3(6(10)11)5(8)9-4/h9-11,13,15-18,21,24H,12,14,19-20H2,1-8H3,(H,38,40)(H,41,43);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);1-2H,(H,10,11)/t21-,24?;19-,21?;/m00./s1
InChIKeyASWCPAIXKBGFTF-HMTWKZAYSA-N
MW1546.39 g/mol
LogP15.26
Rot. Bonds17

About 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167537471) has the molecular formula C68H90Br2Cl2N12O11S2 and a molecular weight of 1546.39 g/mol. Its IUPAC name is 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID167537471
Molecular FormulaC68H90Br2Cl2N12O11S2
Molecular Weight1546.39 g/mol
Exact Mass1542.40
IUPAC Name6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.O=C(O)c1ccc(Br)nc1Cl
InChIInChI=1S/C34H44BrClN6O5S.C28H43N5O4S.C6H3BrClNO2/c1-32(2,3)22-16-17-37-25(18-22)24(14-12-21-19-34(7,8)42(20-21)31(44)47-33(4,5)6)38-27-10-9-11-28(40-27)48(45,46)41-30(43)23-13-15-26(35)39-29(23)36;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;7-4-2-1-3(6(10)11)5(8)9-4/h9-11,13,15-18,21,24H,12,14,19-20H2,1-8H3,(H,38,40)(H,41,43);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);1-2H,(H,10,11)/t21-,24?;19-,21?;/m00./s1
InChIKeyASWCPAIXKBGFTF-HMTWKZAYSA-N
XLogP15.26
TPSA321.18 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.39
LogP ≤ 515.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide
CID 167576569
6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-bromo-2-chloropyridine-3-carboxylic acid;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate
CID 167652523
6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate
CID 167655591
CID 167660399
CID 167660399
6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl 4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167667730
6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167667731
(4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 156070672
tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156088807
tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156088817
tert-butyl (4S)-4-[3-[[6-[(5-bromo-6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156089247
Tert-butyl 2-[2-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-2-(4-tert-butyl-2-pyridinyl)ethyl]-6,6-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate
CID 156639303
8-chloro-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;1-(3,3-dimethylbutyl)imidazolidin-2-one;8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide
CID 157298685

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 167537471) is 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.O=C(O)c1ccc(Br)nc1Cl.
What is the InChIKey of 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is ASWCPAIXKBGFTF-HMTWKZAYSA-N. The full InChI is InChI=1S/C34H44BrClN6O5S.C28H43N5O4S.C6H3BrClNO2/c1-32(2,3)22-16-17-37-25(18-22)24(14-12-21-19-34(7,8)42(20-21)31(44)47-33(4,5)6)38-27-10-9-11-28(40-27)48(45,46)41-30(43)23-13-15-26(35)39-29(23)36;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;7-4-2-1-3(6(10)11)5(8)9-4/h9-11,13,15-18,21,24H,12,14,19-20H2,1-8H3,(H,38,40)(H,41,43);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);1-2H,(H,10,11)/t21-,24?;19-,21?;/m00./s1.
What are the key properties of 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 1546.39 g/mol, XLogP of 15.26, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167537471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).