6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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

C75H82Br3ClN18O9S3 — CID 167642509

About 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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 167642509) has the molecular formula C75H82Br3ClN18O9S3 and a molecular weight of 1750.96 g/mol. Its IUPAC name is 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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: 167642509
• Molecular Formula: C75H82Br3ClN18O9S3
• Molecular Weight: 1750.96 g/mol
• Exact Mass: 1746.29
• IUPAC Name: 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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)c2ccccn2)CN1.CC1(C)C[C@@H]2CC[C@@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
• InChI: InChI=1S/C25H28BrClN6O3S.2C25H27BrN6O3S/c1-25(2)14-16(15-29-25)9-11-19(18-6-3-4-13-28-18)30-21-7-5-8-22(32-21)37(35,36)33-24(34)17-10-12-20(26)31-23(17)27;2*1-25(2)14-16-9-11-19(18-6-3-4-13-27-18)28-21-7-5-8-22(30-21)36(34,35)31-24(33)17-10-12-20(26)29-23(17)32(25)15-16/h3-8,10,12-13,16,19,29H,9,11,14-15H2,1-2H3,(H,30,32)(H,33,34);2*3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,28,30)(H,31,33)/t16-,19?;16-,19+;16-,19-/m100/s1
• InChIKey: PJDCYTKQRFBZDB-QSDBBXILSA-N
• XLogP: 13.34
• TPSA: 360.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.96
LogP ≤ 5	13.34
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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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 167642509) is 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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)c2ccccn2)CN1.CC1(C)C[C@@H]2CC[C@@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3ccccn3)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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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 PJDCYTKQRFBZDB-QSDBBXILSA-N. The full InChI is InChI=1S/C25H28BrClN6O3S.2C25H27BrN6O3S/c1-25(2)14-16(15-29-25)9-11-19(18-6-3-4-13-28-18)30-21-7-5-8-22(32-21)37(35,36)33-24(34)17-10-12-20(26)31-23(17)27;2*1-25(2)14-16-9-11-19(18-6-3-4-13-27-18)28-21-7-5-8-22(30-21)36(34,35)31-24(33)17-10-12-20(26)29-23(17)32(25)15-16/h3-8,10,12-13,16,19,29H,9,11,14-15H2,1-2H3,(H,30,32)(H,33,34);2*3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,28,30)(H,31,33)/t16-,19?;16-,19+;16-,19-/m100/s1.

What are the key properties of 6-bromo-2-chloro-N-[[6-[[3-[(3R)-5,5-dimethylpyrrolidin-3-yl]-1-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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 1750.96 g/mol, XLogP of 13.34, 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-pyridin-2-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-pyridin-2-yl-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 167642509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).