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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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

C78H79Br3ClF9N18O9S3 — CID 167661765

About 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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

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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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 (PubChem CID 167661765) has the molecular formula C78H79Br3ClF9N18O9S3 and a molecular weight of 1954.95 g/mol. Its IUPAC name is 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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.

Molecular Properties

• Compound Name: 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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
• PubChem CID: 167661765
• Molecular Formula: C78H79Br3ClF9N18O9S3
• Molecular Weight: 1954.95 g/mol
• Exact Mass: 1950.25
• IUPAC Name: 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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
• SMILES: CC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CN1.CC1(C)C[C@@H]2CC[C@@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
• InChI: InChI=1S/C26H27BrClF3N6O3S.2C26H26BrF3N6O3S/c1-25(2)13-15(14-32-25)9-11-18(17-5-3-6-19(33-17)26(29,30)31)34-21-7-4-8-22(36-21)41(39,40)37-24(38)16-10-12-20(27)35-23(16)28;2*1-25(2)13-15-9-11-18(17-5-3-6-19(31-17)26(28,29)30)32-21-7-4-8-22(34-21)40(38,39)35-24(37)16-10-12-20(27)33-23(16)36(25)14-15/h3-8,10,12,15,18,32H,9,11,13-14H2,1-2H3,(H,34,36)(H,37,38);2*3-8,10,12,15,18H,9,11,13-14H2,1-2H3,(H,32,34)(H,35,37)/t15-,18?;15-,18+;15-,18-/m100/s1
• InChIKey: SBDNVQLCTWIWKE-HTAHBCALSA-N
• XLogP: 16.39
• TPSA: 360.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1954.95
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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?

The IUPAC name of 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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 167661765) is 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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.

What is the SMILES notation for 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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?

The canonical SMILES for 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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 is CC1(C)C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(Br)nc3Cl)n2)c2cccc(C(F)(F)F)n2)CN1.CC1(C)C[C@@H]2CC[C@@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.

What is the InChIKey of 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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?

The InChIKey is SBDNVQLCTWIWKE-HTAHBCALSA-N. The full InChI is InChI=1S/C26H27BrClF3N6O3S.2C26H26BrF3N6O3S/c1-25(2)13-15(14-32-25)9-11-18(17-5-3-6-19(33-17)26(29,30)31)34-21-7-4-8-22(36-21)41(39,40)37-24(38)16-10-12-20(27)35-23(16)28;2*1-25(2)13-15-9-11-18(17-5-3-6-19(31-17)26(28,29)30)32-21-7-4-8-22(34-21)40(38,39)35-24(37)16-10-12-20(27)33-23(16)36(25)14-15/h3-8,10,12,15,18,32H,9,11,13-14H2,1-2H3,(H,34,36)(H,37,38);2*3-8,10,12,15,18H,9,11,13-14H2,1-2H3,(H,32,34)(H,35,37)/t15-,18?;15-,18+;15-,18-/m100/s1.

What are the key properties of 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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?

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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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 has a molecular weight of 1954.95 g/mol, XLogP of 16.39, 11 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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;(14S,17S)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-2λ6-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 is sourced from PubChem (CID 167661765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).