tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)

C95H126Cl5F3N14O10S3 — CID 158924166

About tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)

tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol) (PubChem CID 158924166) has the molecular formula C95H126Cl5F3N14O10S3 and a molecular weight of 1954.60 g/mol. Its IUPAC name is tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol).

Molecular Properties

• Compound Name: tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)
• PubChem CID: 158924166
• Molecular Formula: C95H126Cl5F3N14O10S3
• Molecular Weight: 1954.60 g/mol
• Exact Mass: 1950.73
• IUPAC Name: tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)
• SMILES: C=S(C)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.C=S(C)(=O)N1[C@@H]2CC[C@H]1CC(C(C)(C)C(O)c1cc(Cl)cc3cn[nH]c13)C2.C=S(C)(=O)N1[C@@H]2CC[C@H]1CC(C(C)(C)C(O)c1cc(Cl)cc3cn[nH]c13)C2.CC(C)(C)OC(=O)N1CC2CCC(C1)C2CC(O)c1cc(Cl)cc2cn[nH]c12.CC(F)C12CCC(C(O)c3cc(Cl)cc4cn[nH]c34)(CC1)CC2
• InChI: InChI=1S/C21H28ClN3O3.2C20H28ClN3O2S.C18H22ClFN2O.C16H20ClF2N3O2S/c1-21(2,3)28-20(27)25-10-12-4-5-13(11-25)16(12)8-18(26)17-7-15(22)6-14-9-23-24-19(14)17;2*1-20(2,13-8-15-5-6-16(9-13)24(15)27(3,4)26)19(25)17-10-14(21)7-12-11-22-23-18(12)17;1-11(20)17-2-5-18(6-3-17,7-4-17)16(23)14-9-13(19)8-12-10-21-22-15(12)14;1-25(2,24)22-5-3-11(4-6-22)16(18,19)15(23)13-8-12(17)7-10-9-20-21-14(10)13/h6-7,9,12-13,16,18,26H,4-5,8,10-11H2,1-3H3,(H,23,24);2*7,10-11,13,15-16,19,25H,3,5-6,8-9H2,1-2,4H3,(H,22,23);8-11,16,23H,2-7H2,1H3,(H,21,22);7-9,11,15,23H,1,3-6H2,2H3,(H,20,21)/t;2*13?,15-,16+,19?,27?
• InChIKey: JIFHGDNBPBDTMD-INIFHTNVSA-N
• XLogP: 19.90
• TPSA: 335.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1954.60
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)?

The IUPAC name of tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol) (CID 158924166) is tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol).

What is the SMILES notation for tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)?

The canonical SMILES for tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol) is C=S(C)(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.C=S(C)(=O)N1[C@@H]2CC[C@H]1CC(C(C)(C)C(O)c1cc(Cl)cc3cn[nH]c13)C2.C=S(C)(=O)N1[C@@H]2CC[C@H]1CC(C(C)(C)C(O)c1cc(Cl)cc3cn[nH]c13)C2.CC(C)(C)OC(=O)N1CC2CCC(C1)C2CC(O)c1cc(Cl)cc2cn[nH]c12.CC(F)C12CCC(C(O)c3cc(Cl)cc4cn[nH]c34)(CC1)CC2.

What is the InChIKey of tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)?

The InChIKey is JIFHGDNBPBDTMD-INIFHTNVSA-N. The full InChI is InChI=1S/C21H28ClN3O3.2C20H28ClN3O2S.C18H22ClFN2O.C16H20ClF2N3O2S/c1-21(2,3)28-20(27)25-10-12-4-5-13(11-25)16(12)8-18(26)17-7-15(22)6-14-9-23-24-19(14)17;2*1-20(2,13-8-15-5-6-16(9-13)24(15)27(3,4)26)19(25)17-10-14(21)7-12-11-22-23-18(12)17;1-11(20)17-2-5-18(6-3-17,7-4-17)16(23)14-9-13(19)8-12-10-21-22-15(12)14;1-25(2,24)22-5-3-11(4-6-22)16(18,19)15(23)13-8-12(17)7-10-9-20-21-14(10)13/h6-7,9,12-13,16,18,26H,4-5,8,10-11H2,1-3H3,(H,23,24);2*7,10-11,13,15-16,19,25H,3,5-6,8-9H2,1-2,4H3,(H,22,23);8-11,16,23H,2-7H2,1H3,(H,21,22);7-9,11,15,23H,1,3-6H2,2H3,(H,20,21)/t;2*13?,15-,16+,19?,27?;;.

What are the key properties of tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol)?

tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol) has a molecular weight of 1954.60 g/mol, XLogP of 19.90, 18 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate;1-(5-chloro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethanol;(5-chloro-1H-indazol-7-yl)-[4-(1-fluoroethyl)-1-bicyclo[2.2.2]octanyl]methanol;bis(1-(5-chloro-1H-indazol-7-yl)-2-methyl-2-[(1R,5S)-8-(methyl-methylidene-oxo-λ6-sulfanyl)-8-azabicyclo[3.2.1]octan-3-yl]propan-1-ol) is sourced from PubChem (CID 158924166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).