6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

C72H101F2N11O9S2 — CID 167536707

IUPAC6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC1(C)CC[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1
InChIInChI=1S/C34H46FN5O3S.C28H43N5O4S.C10H12FNO2/c1-32(2,3)23-17-19-36-26(20-23)25(14-12-22-16-18-34(7,8)21-22)37-28-10-9-11-29(39-28)44(42,43)40-31(41)24-13-15-27(33(4,5)6)38-30(24)35;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;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h9-11,13,15,17,19-20,22,25H,12,14,16,18,21H2,1-8H3,(H,37,39)(H,40,41);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);4-5H,1-3H3,(H,13,14)/t22-,25?;19-,21?;/m10./s1
InChIKeyAQNLHEIDNUVBMK-ISQWDOCNSA-N
MW1366.80 g/mol
LogP15.09
Rot. Bonds17

About 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid

6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 167536707) has the molecular formula C72H101F2N11O9S2 and a molecular weight of 1366.80 g/mol. Its IUPAC name is 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
PubChem CID167536707
Molecular FormulaC72H101F2N11O9S2
Molecular Weight1366.80 g/mol
Exact Mass1365.72
IUPAC Name6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC1(C)CC[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1
InChIInChI=1S/C34H46FN5O3S.C28H43N5O4S.C10H12FNO2/c1-32(2,3)23-17-19-36-26(20-23)25(14-12-22-16-18-34(7,8)21-22)37-28-10-9-11-29(39-28)44(42,43)40-31(41)24-13-15-27(33(4,5)6)38-30(24)35;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;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h9-11,13,15,17,19-20,22,25H,12,14,16,18,21H2,1-8H3,(H,37,39)(H,40,41);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);4-5H,1-3H3,(H,13,14)/t22-,25?;19-,21?;/m10./s1
InChIKeyAQNLHEIDNUVBMK-ISQWDOCNSA-N
XLogP15.09
TPSA291.64 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.80
LogP ≤ 515.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid with MolForge

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Related Compounds

(4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 156070296
(4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 156070349
(4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 156070432
tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate
CID 156089306
tert-butyl (3S)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]pyrrolidine-1-carboxylate
CID 156089483
tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639450
tert-butyl (4S)-4-[3-[[6-[(5-benzyl-2,6-difluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639469
tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639531
tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate
CID 164519154
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
benzyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
CID 167698094
(14R,15S)-8-tert-butyl-17-[5-(hydroxymethyl)-2-pyridinyl]-12,12,15-trimethyl-2,2-dioxo-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
CID 156088961

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (CID 167536707) is 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1.CC1(C)CC[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1.
What is the InChIKey of 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
The InChIKey is AQNLHEIDNUVBMK-ISQWDOCNSA-N. The full InChI is InChI=1S/C34H46FN5O3S.C28H43N5O4S.C10H12FNO2/c1-32(2,3)23-17-19-36-26(20-23)25(14-12-22-16-18-34(7,8)21-22)37-28-10-9-11-29(39-28)44(42,43)40-31(41)24-13-15-27(33(4,5)6)38-30(24)35;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;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h9-11,13,15,17,19-20,22,25H,12,14,16,18,21H2,1-8H3,(H,37,39)(H,40,41);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);4-5H,1-3H3,(H,13,14)/t22-,25?;19-,21?;/m10./s1.
What are the key properties of 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid?
6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid has a molecular weight of 1366.80 g/mol, XLogP of 15.09, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(1S)-3,3-dimethylcyclopentyl]propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 167536707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).