lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride

C92H108Cl4F9LiN16O15 — CID 159635315

About lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride

lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride (PubChem CID 159635315) has the molecular formula C92H108Cl4F9LiN16O15 and a molecular weight of 1997.71 g/mol. Its IUPAC name is lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride
• PubChem CID: 159635315
• Molecular Formula: C92H108Cl4F9LiN16O15
• Molecular Weight: 1997.71 g/mol
• Exact Mass: 1994.70
• IUPAC Name: lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride
• SMILES: C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1.C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C.Cl.[Li+].[OH-]
• InChI: InChI=1S/C35H40ClF3N6O6.C31H37ClF3N5O5.C26H29ClF3N5O3.ClH.Li.H2O/c1-6-9-10-11-15-43(4)31(46)24-17-22(20-44(24)33(48)41-34(19-21(34)7-2)32(47)50-8-3)51-26-18-28(45-16-14-27(42-45)35(37,38)39)40-30-23(26)12-13-25(49-5)29(30)36;1-7-8-9-10-14-38(5)28(41)21-16-19(18-39(21)29(42)45-30(2,3)4)44-23-17-25(40-15-13-24(37-40)31(33,34)35)36-27-20(23)11-12-22(43-6)26(27)32;1-4-5-6-7-11-34(2)25(36)18-13-16(15-31-18)38-20-14-22(35-12-10-21(33-35)26(28,29)30)32-24-17(20)8-9-19(37-3)23(24)27;;;/h6-7,12-14,16,18,21-22,24H,1-2,8-11,15,17,19-20H2,3-5H3,(H,41,48);7,11-13,15,17,19,21H,1,8-10,14,16,18H2,2-6H3;4,8-10,12,14,16,18,31H,1,5-7,11,13,15H2,2-3H3;1H;;1H2/q;;;;+1;/p-1/t21-,22+,24+,34-;19-,21-;16-,18-;;;/m100.../s1
• InChIKey: RVAMRXAGXXIPJI-OUQOUMEGSA-M
• XLogP: 14.90
• TPSA: 338.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.71
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride?

The IUPAC name of lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride (CID 159635315) is lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride?

The canonical SMILES for lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1.C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C.Cl.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride?

The InChIKey is RVAMRXAGXXIPJI-OUQOUMEGSA-M. The full InChI is InChI=1S/C35H40ClF3N6O6.C31H37ClF3N5O5.C26H29ClF3N5O3.ClH.Li.H2O/c1-6-9-10-11-15-43(4)31(46)24-17-22(20-44(24)33(48)41-34(19-21(34)7-2)32(47)50-8-3)51-26-18-28(45-16-14-27(42-45)35(37,38)39)40-30-23(26)12-13-25(49-5)29(30)36;1-7-8-9-10-14-38(5)28(41)21-16-19(18-39(21)29(42)45-30(2,3)4)44-23-17-25(40-15-13-24(37-40)31(33,34)35)36-27-20(23)11-12-22(43-6)26(27)32;1-4-5-6-7-11-34(2)25(36)18-13-16(15-31-18)38-20-14-22(35-12-10-21(33-35)26(28,29)30)32-24-17(20)8-9-19(37-3)23(24)27;;;/h6-7,12-14,16,18,21-22,24H,1-2,8-11,15,17,19-20H2,3-5H3,(H,41,48);7,11-13,15,17,19,21H,1,8-10,14,16,18H2,2-6H3;4,8-10,12,14,16,18,31H,1,5-7,11,13,15H2,2-3H3;1H;;1H2/q;;;;+1;/p-1/t21-,22+,24+,34-;19-,21-;16-,18-;;;/m100.../s1.

What are the key properties of lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride?

lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride has a molecular weight of 1997.71 g/mol, XLogP of 14.90, 34 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate;(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide;hydrochloride is sourced from PubChem (CID 159635315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).