(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid

C104H117Cl3F9IN20O20S2 — CID 161333813

About (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid

(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid (PubChem CID 161333813) has the molecular formula C104H117Cl3F9IN20O20S2 and a molecular weight of 2436.59 g/mol. Its IUPAC name is (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid
• PubChem CID: 161333813
• Molecular Formula: C104H117Cl3F9IN20O20S2
• Molecular Weight: 2436.59 g/mol
• Exact Mass: 2433.62
• IUPAC Name: (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid
• SMILES: 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)NS(=O)(=O)C2CC2)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)N[C@]1(C(=O)O)C[C@H]1C=C.COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.[2H]CI
• InChI: InChI=1S/C36H41ClF3N7O7S.C34H37ClF3N7O7S.C33H36ClF3N6O6.CH3I/c1-5-7-8-9-15-45(3)32(48)25-17-22(20-46(25)34(50)42-35(19-21(35)6-2)33(49)44-55(51,52)23-10-11-23)54-27-18-29(47-16-14-28(43-47)36(38,39)40)41-31-24(27)12-13-26(53-4)30(31)37;1-43-13-6-4-3-5-7-19-17-33(19,31(47)42-53(49,50)21-8-9-21)40-32(48)44-18-20(15-23(44)30(43)46)52-25-16-27(45-14-12-26(41-45)34(36,37)38)39-29-22(25)10-11-24(51-2)28(29)35;1-5-7-8-9-13-41(3)29(44)22-15-20(18-42(22)31(47)39-32(30(45)46)17-19(32)6-2)49-24-16-26(43-14-12-25(40-43)33(35,36)37)38-28-21(24)10-11-23(48-4)27(28)34;1-2/h5-6,12-14,16,18,21-23,25H,1-2,7-11,15,17,19-20H2,3-4H3,(H,42,50)(H,44,49);5,7,10-12,14,16,19-21,23H,3-4,6,8-9,13,15,17-18H2,1-2H3,(H,40,48)(H,42,47);5-6,10-12,14,16,19-20,22H,1-2,7-9,13,15,17-18H2,3-4H3,(H,39,47)(H,45,46);1H3/b;7-5-;;/t21-,22+,25+,35-;19-,20+,23+,33-;19-,20+,22+,32-;/m111./s1/i;;;1D
• InChIKey: VLTNNQDFIUHMHD-VGCYBBGYSA-N
• XLogP: 15.73
• TPSA: 469.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.59
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid?

The IUPAC name of (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid (CID 161333813) is (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid is 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)NS(=O)(=O)C2CC2)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)N[C@]1(C(=O)O)C[C@H]1C=C.COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.[2H]CI.

What is the InChIKey of (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid?

The InChIKey is VLTNNQDFIUHMHD-VGCYBBGYSA-N. The full InChI is InChI=1S/C36H41ClF3N7O7S.C34H37ClF3N7O7S.C33H36ClF3N6O6.CH3I/c1-5-7-8-9-15-45(3)32(48)25-17-22(20-46(25)34(50)42-35(19-21(35)6-2)33(49)44-55(51,52)23-10-11-23)54-27-18-29(47-16-14-28(43-47)36(38,39)40)41-31-24(27)12-13-26(53-4)30(31)37;1-43-13-6-4-3-5-7-19-17-33(19,31(47)42-53(49,50)21-8-9-21)40-32(48)44-18-20(15-23(44)30(43)46)52-25-16-27(45-14-12-26(41-45)34(36,37)38)39-29-22(25)10-11-24(51-2)28(29)35;1-5-7-8-9-13-41(3)29(44)22-15-20(18-42(22)31(47)39-32(30(45)46)17-19(32)6-2)49-24-16-26(43-14-12-25(40-43)33(35,36)37)38-28-21(24)10-11-23(48-4)27(28)34;1-2/h5-6,12-14,16,18,21-23,25H,1-2,7-11,15,17,19-20H2,3-4H3,(H,42,50)(H,44,49);5,7,10-12,14,16,19-21,23H,3-4,6,8-9,13,15,17-18H2,1-2H3,(H,40,48)(H,42,47);5-6,10-12,14,16,19-20,22H,1-2,7-9,13,15,17-18H2,3-4H3,(H,39,47)(H,45,46);1H3/b;7-5-;;/t21-,22+,25+,35-;19-,20+,23+,33-;19-,20+,22+,32-;/m111./s1/i;;;1D.

What are the key properties of (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid?

(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid has a molecular weight of 2436.59 g/mol, XLogP of 15.73, 35 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-1-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2-N-hex-5-enyl-2-N-methylpyrrolidine-1,2-dicarboxamide;(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide;deuterio(iodo)methane;trans-(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-carboxylic acid is sourced from PubChem (CID 161333813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).