2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

C58H75ClN14O8S2 — CID 158914319

About 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (PubChem CID 158914319) has the molecular formula C58H75ClN14O8S2 and a molecular weight of 1195.91 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
• PubChem CID: 158914319
• Molecular Formula: C58H75ClN14O8S2
• Molecular Weight: 1195.91 g/mol
• Exact Mass: 1194.50
• IUPAC Name: 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
• SMILES: CC1(CCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCC5CCC(C)(C)N5)n4)c(Cl)n3)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3C(CCCNc5cccc(n5)S(=O)(=O)NC4=O)CCC3(C)C)n2)CC1
• InChI: InChI=1S/C29H38ClN7O4S.C29H37N7O4S/c1-28(2)13-11-20(34-28)6-5-17-31-22-7-4-8-25(32-22)42(39,40)36-27(38)21-9-10-23(33-26(21)30)37-18-12-24(35-37)41-19-16-29(3)14-15-29;1-28(2)13-11-20-6-5-17-30-22-7-4-8-25(31-22)41(38,39)34-27(37)21-9-10-23(32-26(21)36(20)28)35-18-12-24(33-35)40-19-16-29(3)14-15-29/h4,7-10,12,18,20,34H,5-6,11,13-17,19H2,1-3H3,(H,31,32)(H,36,38);4,7-10,12,18,20H,5-6,11,13-17,19H2,1-3H3,(H,30,31)(H,34,37)
• InChIKey: JHAQQCSLGPPSAX-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 271.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.91
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

The IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (CID 158914319) is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

What is the SMILES notation for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

The canonical SMILES for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is CC1(CCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCC5CCC(C)(C)N5)n4)c(Cl)n3)n2)CC1.CC1(CCOc2ccn(-c3ccc4c(n3)N3C(CCCNc5cccc(n5)S(=O)(=O)NC4=O)CCC3(C)C)n2)CC1.

What is the InChIKey of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

The InChIKey is JHAQQCSLGPPSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O4S.C29H37N7O4S/c1-28(2)13-11-20(34-28)6-5-17-31-22-7-4-8-25(32-22)42(39,40)36-27(38)21-9-10-23(33-26(21)30)37-18-12-24(35-37)41-19-16-29(3)14-15-29;1-28(2)13-11-20-6-5-17-30-22-7-4-8-25(31-22)41(38,39)34-27(37)21-9-10-23(32-26(21)36(20)28)35-18-12-24(33-35)40-19-16-29(3)14-15-29/h4,7-10,12,18,20,34H,5-6,11,13-17,19H2,1-3H3,(H,31,32)(H,36,38);4,7-10,12,18,20H,5-6,11,13-17,19H2,1-3H3,(H,30,31)(H,34,37).

What are the key properties of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one has a molecular weight of 1195.91 g/mol, XLogP of 9.03, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is sourced from PubChem (CID 158914319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).