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

C60H72Cl2F6N14O9S2 — CID 167576569

About 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

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 (PubChem CID 167576569) has the molecular formula C60H72Cl2F6N14O9S2 and a molecular weight of 1382.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167576569
• Molecular Formula: C60H72Cl2F6N14O9S2
• Molecular Weight: 1382.35 g/mol
• Exact Mass: 1380.43
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)C(F)(F)F)C(C)(C)C3)c3cncnc3)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cncnc2)CN1C(=O)C(F)(F)F
• InChI: InChI=1S/C30H35ClF3N7O4S.C20H25F3N6O3S.C10H12ClNO2/c1-28(2,3)22-12-10-20(25(31)38-22)26(42)40-46(44,45)24-8-6-7-23(39-24)37-21(19-14-35-17-36-15-19)11-9-18-13-29(4,5)41(16-18)27(43)30(32,33)34;1-19(2)8-13(11-29(19)18(30)20(21,22)23)6-7-15(14-9-25-12-26-10-14)27-16-4-3-5-17(28-16)33(24,31)32;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h6-8,10,12,14-15,17-18,21H,9,11,13,16H2,1-5H3,(H,37,39)(H,40,42);3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,27,28)(H2,24,31,32);4-5H,1-3H3,(H,13,14)/t18-,21?;13-,15?;/m00./s1
• InChIKey: GPQDLZBZHFZITF-LPIZHTHCSA-N
• XLogP: 10.83
• TPSA: 328.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.35
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(NC(CC[C@@H]3CN(C(=O)C(F)(F)F)C(C)(C)C3)c3cncnc3)n2)c(Cl)n1.CC(C)(C)c1ccc(C(=O)O)c(Cl)n1.CC1(C)C[C@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cncnc2)CN1C(=O)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is GPQDLZBZHFZITF-LPIZHTHCSA-N. The full InChI is InChI=1S/C30H35ClF3N7O4S.C20H25F3N6O3S.C10H12ClNO2/c1-28(2,3)22-12-10-20(25(31)38-22)26(42)40-46(44,45)24-8-6-7-23(39-24)37-21(19-14-35-17-36-15-19)11-9-18-13-29(4,5)41(16-18)27(43)30(32,33)34;1-19(2)8-13(11-29(19)18(30)20(21,22)23)6-7-15(14-9-25-12-26-10-14)27-16-4-3-5-17(28-16)33(24,31)32;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h6-8,10,12,14-15,17-18,21H,9,11,13,16H2,1-5H3,(H,37,39)(H,40,42);3-5,9-10,12-13,15H,6-8,11H2,1-2H3,(H,27,28)(H2,24,31,32);4-5H,1-3H3,(H,13,14)/t18-,21?;13-,15?;/m00./s1.

What are the key properties of 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?

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 has a molecular weight of 1382.35 g/mol, XLogP of 10.83, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167576569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).