2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride

C64H87Cl2N11O8S2 — CID 158608037

About 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride

2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride (PubChem CID 158608037) has the molecular formula C64H87Cl2N11O8S2 and a molecular weight of 1273.51 g/mol. Its IUPAC name is 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride
• PubChem CID: 158608037
• Molecular Formula: C64H87Cl2N11O8S2
• Molecular Weight: 1273.51 g/mol
• Exact Mass: 1271.56
• IUPAC Name: 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride
• SMILES: C.CC1(C)CCC(CCCCCc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C)CC5)n4)nc3Cl)nc2)C1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCCc5ccc(nc5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1.Cl
• InChI: InChI=1S/C32H42ClN5O4S.C31H40N6O4S.CH4.ClH/c1-31(2)15-13-23(21-31)7-5-4-6-8-24-9-12-28(34-22-24)43(40,41)37-30(39)25-10-11-26(35-29(25)33)38-19-14-27(36-38)42-20-18-32(3)16-17-32;1-30(2)19-23-8-6-4-5-7-22-9-12-27(32-20-22)42(39,40)35-29(38)24-10-11-25(33-28(24)36(30)21-23)37-17-13-26(34-37)41-18-16-31(3)14-15-31;;/h9-12,14,19,22-23H,4-8,13,15-18,20-21H2,1-3H3,(H,37,39);9-13,17,20,23H,4-8,14-16,18-19,21H2,1-3H3,(H,35,38);1H4;1H
• InChIKey: KTAUMYNJFLLNPE-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 235.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.51
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride?

The IUPAC name of 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride (CID 158608037) is 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride.

What is the SMILES notation for 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride?

The canonical SMILES for 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride is C.CC1(C)CCC(CCCCCc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C)CC5)n4)nc3Cl)nc2)C1.CC1(CCOc2ccn(-c3ccc4c(n3)N3CC(CCCCCc5ccc(nc5)S(=O)(=O)NC4=O)CC3(C)C)n2)CC1.Cl.

What is the InChIKey of 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride?

The InChIKey is KTAUMYNJFLLNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN5O4S.C31H40N6O4S.CH4.ClH/c1-31(2)15-13-23(21-31)7-5-4-6-8-24-9-12-28(34-22-24)43(40,41)37-30(39)25-10-11-26(35-29(25)33)38-19-14-27(36-38)42-20-18-32(3)16-17-32;1-30(2)19-23-8-6-4-5-7-22-9-12-27(32-20-22)42(39,40)35-29(38)24-10-11-25(33-28(24)36(30)21-23)37-17-13-26(34-37)41-18-16-31(3)14-15-31;;/h9-12,14,19,22-23H,4-8,13,15-18,20-21H2,1-3H3,(H,37,39);9-13,17,20,23H,4-8,14-16,18-19,21H2,1-3H3,(H,35,38);1H4;1H.

What are the key properties of 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride?

2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride has a molecular weight of 1273.51 g/mol, XLogP of 13.06, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[5-[5-(3,3-dimethylcyclopentyl)pentyl]-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-3,9,11,22-tetrazatetracyclo[18.2.2.111,14.05,10]pentacosa-1(22),5(10),6,8,20,23-hexaen-4-one;methane;hydrochloride is sourced from PubChem (CID 158608037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).