6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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

C58H71Cl2F3N14O7S2 — CID 167648878

About 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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 (PubChem CID 167648878) has the molecular formula C58H71Cl2F3N14O7S2 and a molecular weight of 1268.33 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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.

Molecular Properties

• Compound Name: 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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
• PubChem CID: 167648878
• Molecular Formula: C58H71Cl2F3N14O7S2
• Molecular Weight: 1268.33 g/mol
• Exact Mass: 1266.44
• IUPAC Name: 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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
• 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.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2cncnc2)CN1
• InChI: InChI=1S/C30H35ClF3N7O4S.C28H36ClN7O3S/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;1-27(2,3)22-12-10-20(25(29)34-22)26(37)36-40(38,39)24-8-6-7-23(35-24)33-21(19-15-30-17-31-16-19)11-9-18-13-28(4,5)32-14-18/h6-8,10,12,14-15,17-18,21H,9,11,13,16H2,1-5H3,(H,37,39)(H,40,42);6-8,10,12,15-18,21,32H,9,11,13-14H2,1-5H3,(H,33,35)(H,36,37)/t2*18-,21?/m00/s1
• InChIKey: QGZNDDNLYSHBDD-UHBKYPIISA-N
• XLogP: 10.12
• TPSA: 286.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.33
LogP ≤ 5	10.12
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-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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?

The IUPAC name of 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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 (CID 167648878) is 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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.

What is the SMILES notation for 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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?

The canonical SMILES for 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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 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.CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2cncnc2)CN1.

What is the InChIKey of 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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?

The InChIKey is QGZNDDNLYSHBDD-UHBKYPIISA-N. The full InChI is InChI=1S/C30H35ClF3N7O4S.C28H36ClN7O3S/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;1-27(2,3)22-12-10-20(25(29)34-22)26(37)36-40(38,39)24-8-6-7-23(35-24)33-21(19-15-30-17-31-16-19)11-9-18-13-28(4,5)32-14-18/h6-8,10,12,14-15,17-18,21H,9,11,13,16H2,1-5H3,(H,37,39)(H,40,42);6-8,10,12,15-18,21,32H,9,11,13-14H2,1-5H3,(H,33,35)(H,36,37)/t2*18-,21?/m00/s1.

What are the key properties of 6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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-chloro-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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 has a molecular weight of 1268.33 g/mol, XLogP of 10.12, 18 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-dimethylpyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;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 is sourced from PubChem (CID 167648878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).