tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

C79H108Cl2N14O10S2 — CID 167685936

About tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 167685936) has the molecular formula C79H108Cl2N14O10S2 and a molecular weight of 1548.86 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 167685936
• Molecular Formula: C79H108Cl2N14O10S2
• Molecular Weight: 1548.86 g/mol
• Exact Mass: 1546.72
• IUPAC Name: tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)(C)CC(CNc1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)nc2Cl)n1)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)(C)CC(CNc1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)nc2Cl)n1)C[C@@H]1CNC(C)(C)C1
• InChI: InChI=1S/C42H58ClN7O6S.C37H50ClN7O4S/c1-38(2,3)23-27(22-28-24-40(7,8)49(26-28)37(52)56-39(4,5)6)25-44-31-10-9-11-34(45-31)57(53,54)48-36(51)29-12-13-32(46-35(29)43)50-20-14-33(47-50)55-21-15-30-41(16-17-41)42(30)18-19-42;1-34(2,3)20-24(19-25-21-35(4,5)40-23-25)22-39-28-7-6-8-31(41-28)50(47,48)44-33(46)26-9-10-29(42-32(26)38)45-17-11-30(43-45)49-18-12-27-36(13-14-36)37(27)15-16-37/h9-14,20,27-28,30H,15-19,21-26H2,1-8H3,(H,44,45)(H,48,51);6-11,17,24-25,27,40H,12-16,18-23H2,1-5H3,(H,39,41)(H,44,46)/t27?,28-;24?,25-/m00/s1
• InChIKey: WFGDGAOPHPXFHF-DSPQEWGYSA-N
• XLogP: 14.92
• TPSA: 297.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.86
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 167685936) is tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is CC(C)(C)CC(CNc1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)nc2Cl)n1)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)(C)CC(CNc1cccc(S(=O)(=O)NC(=O)c2ccc(-n3ccc(OCCC4C5(CC5)C45CC5)n3)nc2Cl)n1)C[C@@H]1CNC(C)(C)C1.

What is the InChIKey of tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is WFGDGAOPHPXFHF-DSPQEWGYSA-N. The full InChI is InChI=1S/C42H58ClN7O6S.C37H50ClN7O4S/c1-38(2,3)23-27(22-28-24-40(7,8)49(26-28)37(52)56-39(4,5)6)25-44-31-10-9-11-34(45-31)57(53,54)48-36(51)29-12-13-32(46-35(29)43)50-20-14-33(47-50)55-21-15-30-41(16-17-41)42(30)18-19-42;1-34(2,3)20-24(19-25-21-35(4,5)40-23-25)22-39-28-7-6-8-31(41-28)50(47,48)44-33(46)26-9-10-29(42-32(26)38)45-17-11-30(43-45)49-18-12-27-36(13-14-36)37(27)15-16-37/h9-14,20,27-28,30H,15-19,21-26H2,1-8H3,(H,44,45)(H,48,51);6-11,17,24-25,27,40H,12-16,18-23H2,1-5H3,(H,39,41)(H,44,46)/t27?,28-;24?,25-/m00/s1.

What are the key properties of tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?

tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 1548.86 g/mol, XLogP of 14.92, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[2-[[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]methyl]-4,4-dimethylpentyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-N-[[6-[[2-[[(3S)-5,5-dimethylpyrrolidin-3-yl]methyl]-4,4-dimethylpentyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167685936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).