2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

C60H79ClN14O8S2 — CID 158041413

About 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (PubChem CID 158041413) has the molecular formula C60H79ClN14O8S2 and a molecular weight of 1223.97 g/mol. Its IUPAC name is 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
• PubChem CID: 158041413
• Molecular Formula: C60H79ClN14O8S2
• Molecular Weight: 1223.97 g/mol
• Exact Mass: 1222.53
• IUPAC Name: 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
• SMILES: CC1(CCOc2cnn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCC5CNC(C)(C)C5)n4)c(Cl)n3)c2)CC1.CC1(CCOc2cnn(-c3ccc4c(n3)N3CC(CCCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)c2)CC1
• InChI: InChI=1S/C30H40ClN7O4S.C30H39N7O4S/c1-29(2)17-21(18-33-29)7-4-5-15-32-24-8-6-9-26(35-24)43(40,41)37-28(39)23-10-11-25(36-27(23)31)38-20-22(19-34-38)42-16-14-30(3)12-13-30;1-29(2)17-21-7-4-5-15-31-24-8-6-9-26(33-24)42(39,40)35-28(38)23-10-11-25(34-27(23)36(29)19-21)37-20-22(18-32-37)41-16-14-30(3)12-13-30/h6,8-11,19-21,33H,4-5,7,12-18H2,1-3H3,(H,32,35)(H,37,39);6,8-11,18,20-21H,4-5,7,12-17,19H2,1-3H3,(H,31,33)(H,35,38)
• InChIKey: FIJZPRHPFXLURB-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 271.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.97
LogP ≤ 5	9.52
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-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

The IUPAC name of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (CID 158041413) is 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

What is the SMILES notation for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

The canonical SMILES for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is CC1(CCOc2cnn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCC5CNC(C)(C)C5)n4)c(Cl)n3)c2)CC1.CC1(CCOc2cnn(-c3ccc4c(n3)N3CC(CCCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)c2)CC1.

What is the InChIKey of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

The InChIKey is FIJZPRHPFXLURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O4S.C30H39N7O4S/c1-29(2)17-21(18-33-29)7-4-5-15-32-24-8-6-9-26(35-24)43(40,41)37-28(39)23-10-11-25(36-27(23)31)38-20-22(19-34-38)42-16-14-30(3)12-13-30;1-29(2)17-21-7-4-5-15-31-24-8-6-9-26(33-24)42(39,40)35-28(38)23-10-11-25(34-27(23)36(29)19-21)37-20-22(18-32-37)41-16-14-30(3)12-13-30/h6,8-11,19-21,33H,4-5,7,12-18H2,1-3H3,(H,32,35)(H,37,39);6,8-11,18,20-21H,4-5,7,12-17,19H2,1-3H3,(H,31,33)(H,35,38).

What are the key properties of 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?

2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one has a molecular weight of 1223.97 g/mol, XLogP of 9.52, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[4-(5,5-dimethylpyrrolidin-3-yl)butylamino]-2-pyridinyl]sulfonyl]-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;12,12-dimethyl-8-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is sourced from PubChem (CID 158041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).