4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C103H106Br2Cl3F3N16O9S3 — CID 158208567

IUPAC4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2[nH]nc3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NC(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H37BrClN5O3S.C35H35ClF3N5O3S.C33H34BrClN6O3S/c1-22(2)39-34(45)41-16-14-40(15-17-41)33(44)35(46-27-11-4-23(3)5-12-27)19-31(43)42(21-24-6-8-25(36)9-7-24)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29;1-3-36-32(44)40-16-14-39(15-17-40)31(43)33(45-25-11-4-21(2)5-12-25)19-28(42)41(20-22-6-8-23(34)9-7-22)30(33)29-26-13-10-24(35)18-27(26)37-38-29/h4-13,18,20,22,32,38H,14-17,19,21H2,1-3H3,(H,39,45);4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47);4-13,18,30H,3,14-17,19-20H2,1-2H3,(H,36,44)(H,37,38)/t32-,35-;31-,34-;30-,33-/m000/s1
InChIKeyGBUCWULXIWTRCH-UMTPFVGGSA-N
MW2131.45 g/mol
LogP20.35
Rot. Bonds21

About 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 158208567) has the molecular formula C103H106Br2Cl3F3N16O9S3 and a molecular weight of 2131.45 g/mol. Its IUPAC name is 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID158208567
Molecular FormulaC103H106Br2Cl3F3N16O9S3
Molecular Weight2131.45 g/mol
Exact Mass2126.49
IUPAC Name4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2[nH]nc3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NC(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C35H37BrClN5O3S.C35H35ClF3N5O3S.C33H34BrClN6O3S/c1-22(2)39-34(45)41-16-14-40(15-17-41)33(44)35(46-27-11-4-23(3)5-12-27)19-31(43)42(21-24-6-8-25(36)9-7-24)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29;1-3-36-32(44)40-16-14-39(15-17-40)31(43)33(45-25-11-4-21(2)5-12-25)19-28(42)41(20-22-6-8-23(34)9-7-22)30(33)29-26-13-10-24(35)18-27(26)37-38-29/h4-13,18,20,22,32,38H,14-17,19,21H2,1-3H3,(H,39,45);4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47);4-13,18,30H,3,14-17,19-20H2,1-2H3,(H,36,44)(H,37,38)/t32-,35-;31-,34-;30-,33-/m000/s1
InChIKeyGBUCWULXIWTRCH-UMTPFVGGSA-N
XLogP20.35
TPSA279.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002131.45
LogP ≤ 520.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 158208567) is 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2[nH]nc3cc(Cl)ccc23)CC1.CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.Cc1ccc(S[C@@]2(C(=O)N3CCN(C(=O)NC(C)C)CC3)CC(=O)N(Cc3ccc(Br)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is GBUCWULXIWTRCH-UMTPFVGGSA-N. The full InChI is InChI=1S/C35H37BrClN5O3S.C35H35ClF3N5O3S.C33H34BrClN6O3S/c1-22(2)39-34(45)41-16-14-40(15-17-41)33(44)35(46-27-11-4-23(3)5-12-27)19-31(43)42(21-24-6-8-25(36)9-7-24)32(35)29-20-38-30-18-26(37)10-13-28(29)30;1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29;1-3-36-32(44)40-16-14-39(15-17-40)31(43)33(45-25-11-4-21(2)5-12-25)19-28(42)41(20-22-6-8-23(34)9-7-22)30(33)29-26-13-10-24(35)18-27(26)37-38-29/h4-13,18,20,22,32,38H,14-17,19,21H2,1-3H3,(H,39,45);4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47);4-13,18,30H,3,14-17,19-20H2,1-2H3,(H,36,44)(H,37,38)/t32-,35-;31-,34-;30-,33-/m000/s1.
What are the key properties of 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 2131.45 g/mol, XLogP of 20.35, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-2H-indazol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide;4-[(2S,3S)-1-[(4-bromophenyl)methyl]-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carbonyl]-N-propan-2-ylpiperazine-1-carboxamide;4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 158208567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).