(2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide

C94H116F3N31O10S4 — CID 158891093

IUPAC(2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
SMILESCC(C)n1nccc1-c1cn2c(n1)-c1cnc(C[C@@H](C)C(N)=O)cc1OCC2.CC(C)n1nccc1-c1cn2c(n1)-c1cnc(NCC(N)=O)cc1OCC2.Cc1nc(-c2cn3c(n2)-c2cnc(N4CCC[C@H]4C(N)=O)cc2OCC3)n(CC(F)(F)F)n1.Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1.Cc1nc(NC(=O)N2CC[C@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIInChI=1S/C20H21F3N8O2.C20H24N6O2.C18H21N7O2.2C18H25N5O2S2/c1-11-26-19(31(28-11)10-20(21,22)23)13-9-29-5-6-33-15-7-16(25-8-12(15)18(29)27-13)30-4-2-3-14(30)17(24)32;1-12(2)26-17(4-5-23-26)16-11-25-6-7-28-18-9-14(8-13(3)19(21)27)22-10-15(18)20(25)24-16;1-11(2)25-14(3-4-22-25)13-10-24-5-6-27-15-7-17(21-9-16(19)26)20-8-12(15)18(24)23-13;2*1-9-6-7-23(12(9)14(19)24)17(25)22-16-20-10(2)13(27-16)11-8-26-15(21-11)18(3,4)5/h7-9,14H,2-6,10H2,1H3,(H2,24,32);4-5,9-13H,6-8H2,1-3H3,(H2,21,27);3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,26)(H,20,21);2*8-9,12H,6-7H2,1-5H3,(H2,19,24)(H,20,22,25)/t14-;13-;;9-,12+;9-,12-/m01.10/s1
InChIKeyJEGAHVRWSVNXIH-GXXFMSGBSA-N
MW2025.43 g/mol
LogP13.25
Rot. Bonds20

About (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide

(2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide (PubChem CID 158891093) has the molecular formula C94H116F3N31O10S4 and a molecular weight of 2025.43 g/mol. Its IUPAC name is (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide.

Molecular Properties

Compound Name(2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
PubChem CID158891093
Molecular FormulaC94H116F3N31O10S4
Molecular Weight2025.43 g/mol
Exact Mass2023.84
IUPAC Name(2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
SMILESCC(C)n1nccc1-c1cn2c(n1)-c1cnc(C[C@@H](C)C(N)=O)cc1OCC2.CC(C)n1nccc1-c1cn2c(n1)-c1cnc(NCC(N)=O)cc1OCC2.Cc1nc(-c2cn3c(n2)-c2cnc(N4CCC[C@H]4C(N)=O)cc2OCC3)n(CC(F)(F)F)n1.Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1.Cc1nc(NC(=O)N2CC[C@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
InChIInChI=1S/C20H21F3N8O2.C20H24N6O2.C18H21N7O2.2C18H25N5O2S2/c1-11-26-19(31(28-11)10-20(21,22)23)13-9-29-5-6-33-15-7-16(25-8-12(15)18(29)27-13)30-4-2-3-14(30)17(24)32;1-12(2)26-17(4-5-23-26)16-11-25-6-7-28-18-9-14(8-13(3)19(21)27)22-10-15(18)20(25)24-16;1-11(2)25-14(3-4-22-25)13-10-24-5-6-27-15-7-17(21-9-16(19)26)20-8-12(15)18(24)23-13;2*1-9-6-7-23(12(9)14(19)24)17(25)22-16-20-10(2)13(27-16)11-8-26-15(21-11)18(3,4)5/h7-9,14H,2-6,10H2,1H3,(H2,24,32);4-5,9-13H,6-8H2,1-3H3,(H2,21,27);3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,26)(H,20,21);2*8-9,12H,6-7H2,1-5H3,(H2,19,24)(H,20,22,25)/t14-;13-;;9-,12+;9-,12-/m01.10/s1
InChIKeyJEGAHVRWSVNXIH-GXXFMSGBSA-N
XLogP13.25
TPSA533.13 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002025.43
LogP ≤ 513.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide with MolForge

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Related Compounds

(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide
CID 157341593
(2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,4S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-4-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide
CID 160134830

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
The IUPAC name of (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide (CID 158891093) is (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide.
What is the SMILES notation for (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
The canonical SMILES for (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide is CC(C)n1nccc1-c1cn2c(n1)-c1cnc(C[C@@H](C)C(N)=O)cc1OCC2.CC(C)n1nccc1-c1cn2c(n1)-c1cnc(NCC(N)=O)cc1OCC2.Cc1nc(-c2cn3c(n2)-c2cnc(N4CCC[C@H]4C(N)=O)cc2OCC3)n(CC(F)(F)F)n1.Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1.Cc1nc(NC(=O)N2CC[C@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1.
What is the InChIKey of (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
The InChIKey is JEGAHVRWSVNXIH-GXXFMSGBSA-N. The full InChI is InChI=1S/C20H21F3N8O2.C20H24N6O2.C18H21N7O2.2C18H25N5O2S2/c1-11-26-19(31(28-11)10-20(21,22)23)13-9-29-5-6-33-15-7-16(25-8-12(15)18(29)27-13)30-4-2-3-14(30)17(24)32;1-12(2)26-17(4-5-23-26)16-11-25-6-7-28-18-9-14(8-13(3)19(21)27)22-10-15(18)20(25)24-16;1-11(2)25-14(3-4-22-25)13-10-24-5-6-27-15-7-17(21-9-16(19)26)20-8-12(15)18(24)23-13;2*1-9-6-7-23(12(9)14(19)24)17(25)22-16-20-10(2)13(27-16)11-8-26-15(21-11)18(3,4)5/h7-9,14H,2-6,10H2,1H3,(H2,24,32);4-5,9-13H,6-8H2,1-3H3,(H2,21,27);3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,26)(H,20,21);2*8-9,12H,6-7H2,1-5H3,(H2,19,24)(H,20,22,25)/t14-;13-;;9-,12+;9-,12-/m01.10/s1.
What are the key properties of (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide?
(2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide has a molecular weight of 2025.43 g/mol, XLogP of 13.25, 20 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide is sourced from PubChem (CID 158891093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).