2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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

C65H88ClN13O8S2 — CID 158383084

About 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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

2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 158383084) has the molecular formula C65H88ClN13O8S2 and a molecular weight of 1279.09 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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: 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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: 158383084
• Molecular Formula: C65H88ClN13O8S2
• Molecular Weight: 1279.09 g/mol
• Exact Mass: 1277.60
• IUPAC Name: 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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)CC[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C(C)(C)C5(C)C)n4)nc3Cl)n2)C1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C(C)(C)C5(C)C)n4)nc3N1C2
• InChI: InChI=1S/C33H45ClN6O4S.C32H43N7O4S/c1-31(2)17-14-22(21-31)9-8-18-35-25-10-7-11-28(36-25)45(42,43)39-30(41)23-12-13-26(37-29(23)34)40-19-15-27(38-40)44-20-16-24-32(3,4)33(24,5)6;1-30(2)19-21-9-8-16-33-24-10-7-11-27(34-24)44(41,42)37-29(40)22-12-13-25(35-28(22)38(30)20-21)39-17-14-26(36-39)43-18-15-23-31(3,4)32(23,5)6/h7,10-13,15,19,22,24H,8-9,14,16-18,20-21H2,1-6H3,(H,35,36)(H,39,41);7,10-14,17,21,23H,8-9,15-16,18-20H2,1-6H3,(H,33,34)(H,37,40)/t22-;21-/m10/s1
• InChIKey: GWANRTWNGAXOIX-PDGCZZAKSA-N
• XLogP: 11.95
• TPSA: 259.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.09
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 158383084) is 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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)CC[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C(C)(C)C5(C)C)n4)nc3Cl)n2)C1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C(C)(C)C5(C)C)n4)nc3N1C2.

What is the InChIKey of 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 GWANRTWNGAXOIX-PDGCZZAKSA-N. The full InChI is InChI=1S/C33H45ClN6O4S.C32H43N7O4S/c1-31(2)17-14-22(21-31)9-8-18-35-25-10-7-11-28(36-25)45(42,43)39-30(41)23-12-13-26(37-29(23)34)40-19-15-27(38-40)44-20-16-24-32(3,4)33(24,5)6;1-30(2)19-21-9-8-16-33-24-10-7-11-27(34-24)44(41,42)37-29(40)22-12-13-25(35-28(22)38(30)20-21)39-17-14-26(36-39)43-18-15-23-31(3,4)32(23,5)6/h7,10-13,15,19,22,24H,8-9,14,16-18,20-21H2,1-6H3,(H,35,36)(H,39,41);7,10-14,17,21,23H,8-9,15-16,18-20H2,1-6H3,(H,33,34)(H,37,40)/t22-;21-/m10/s1.

What are the key properties of 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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?

2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 1279.09 g/mol, XLogP of 11.95, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-[2-(2,2,3,3-tetramethylcyclopropyl)ethoxy]pyrazol-1-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 158383084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).