1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid

C140H162F12N28O8S4 — CID 158579100

IUPAC1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid
SMILESCCC(=O)NC12CC(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.CCC(=O)O.Cc1c(C=O)ccc2c1cc(C#N)n2CCC12CC(NC(=O)OC(C)(C)C)(C1)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(N)(C1)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(NC(=O)OC(C)(C)C)(C1)C2.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
InChIInChI=1S/C36H42F3N7O2S.C34H38F3N7OS.C31H34F3N7S.C23H27N3O3.C13H15F3N4S.C3H6O2/c1-22-23(17-45-10-7-24(8-11-45)43-30-28-14-26(15-36(37,38)39)49-31(28)42-21-41-30)5-6-29-27(22)13-25(16-40)46(29)12-9-34-18-35(19-34,20-34)44-32(47)48-33(2,3)4;1-3-29(45)42-33-17-32(18-33,19-33)8-11-44-24(15-38)12-26-21(2)22(4-5-28(26)44)16-43-9-6-23(7-10-43)41-30-27-13-25(14-34(35,36)37)46-31(27)40-20-39-30;1-19-20(2-3-26-24(19)10-22(13-35)41(26)9-6-29-15-30(36,16-29)17-29)14-40-7-4-21(5-8-40)39-27-25-11-23(12-31(32,33)34)42-28(25)38-18-37-27;1-15-16(11-27)5-6-19-18(15)9-17(10-24)26(19)8-7-22-12-23(13-22,14-22)25-20(28)29-21(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-2-3(4)5/h5-6,13-14,21,24H,7-12,15,17-20H2,1-4H3,(H,44,47)(H,41,42,43);4-5,12-13,20,23H,3,6-11,14,16-19H2,1-2H3,(H,42,45)(H,39,40,41);2-3,10-11,18,21H,4-9,12,14-17,36H2,1H3,(H,37,38,39);5-6,9,11H,7-8,12-14H2,1-4H3,(H,25,28);5,7-8,17H,1-4,6H2,(H,18,19,20);2H2,1H3,(H,4,5)
InChIKeyHTAJFQBJCHLEFJ-UHFFFAOYSA-N
MW2721.27 g/mol
LogP28.88
Rot. Bonds36

About 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid

1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid (PubChem CID 158579100) has the molecular formula C140H162F12N28O8S4 and a molecular weight of 2721.27 g/mol. Its IUPAC name is 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid.

Molecular Properties

Compound Name1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid
PubChem CID158579100
Molecular FormulaC140H162F12N28O8S4
Molecular Weight2721.27 g/mol
Exact Mass2719.18
IUPAC Name1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid
SMILESCCC(=O)NC12CC(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.CCC(=O)O.Cc1c(C=O)ccc2c1cc(C#N)n2CCC12CC(NC(=O)OC(C)(C)C)(C1)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(N)(C1)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(NC(=O)OC(C)(C)C)(C1)C2.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
InChIInChI=1S/C36H42F3N7O2S.C34H38F3N7OS.C31H34F3N7S.C23H27N3O3.C13H15F3N4S.C3H6O2/c1-22-23(17-45-10-7-24(8-11-45)43-30-28-14-26(15-36(37,38)39)49-31(28)42-21-41-30)5-6-29-27(22)13-25(16-40)46(29)12-9-34-18-35(19-34,20-34)44-32(47)48-33(2,3)4;1-3-29(45)42-33-17-32(18-33,19-33)8-11-44-24(15-38)12-26-21(2)22(4-5-28(26)44)16-43-9-6-23(7-10-43)41-30-27-13-25(14-34(35,36)37)46-31(27)40-20-39-30;1-19-20(2-3-26-24(19)10-22(13-35)41(26)9-6-29-15-30(36,16-29)17-29)14-40-7-4-21(5-8-40)39-27-25-11-23(12-31(32,33)34)42-28(25)38-18-37-27;1-15-16(11-27)5-6-19-18(15)9-17(10-24)26(19)8-7-22-12-23(13-22,14-22)25-20(28)29-21(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-2-3(4)5/h5-6,13-14,21,24H,7-12,15,17-20H2,1-4H3,(H,44,47)(H,41,42,43);4-5,12-13,20,23H,3,6-11,14,16-19H2,1-2H3,(H,42,45)(H,39,40,41);2-3,10-11,18,21H,4-9,12,14-17,36H2,1H3,(H,37,38,39);5-6,9,11H,7-8,12-14H2,1-4H3,(H,25,28);5,7-8,17H,1-4,6H2,(H,18,19,20);2H2,1H3,(H,4,5)
InChIKeyHTAJFQBJCHLEFJ-UHFFFAOYSA-N
XLogP28.88
TPSA474.02 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002721.27
LogP ≤ 528.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid?
The IUPAC name of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid (CID 158579100) is 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid.
What is the SMILES notation for 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid?
The canonical SMILES for 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid is CCC(=O)NC12CC(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)(C1)C2.CCC(=O)O.Cc1c(C=O)ccc2c1cc(C#N)n2CCC12CC(NC(=O)OC(C)(C)C)(C1)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(N)(C1)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(NC(=O)OC(C)(C)C)(C1)C2.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.
What is the InChIKey of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid?
The InChIKey is HTAJFQBJCHLEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N7O2S.C34H38F3N7OS.C31H34F3N7S.C23H27N3O3.C13H15F3N4S.C3H6O2/c1-22-23(17-45-10-7-24(8-11-45)43-30-28-14-26(15-36(37,38)39)49-31(28)42-21-41-30)5-6-29-27(22)13-25(16-40)46(29)12-9-34-18-35(19-34,20-34)44-32(47)48-33(2,3)4;1-3-29(45)42-33-17-32(18-33,19-33)8-11-44-24(15-38)12-26-21(2)22(4-5-28(26)44)16-43-9-6-23(7-10-43)41-30-27-13-25(14-34(35,36)37)46-31(27)40-20-39-30;1-19-20(2-3-26-24(19)10-22(13-35)41(26)9-6-29-15-30(36,16-29)17-29)14-40-7-4-21(5-8-40)39-27-25-11-23(12-31(32,33)34)42-28(25)38-18-37-27;1-15-16(11-27)5-6-19-18(15)9-17(10-24)26(19)8-7-22-12-23(13-22,14-22)25-20(28)29-21(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-2-3(4)5/h5-6,13-14,21,24H,7-12,15,17-20H2,1-4H3,(H,44,47)(H,41,42,43);4-5,12-13,20,23H,3,6-11,14,16-19H2,1-2H3,(H,42,45)(H,39,40,41);2-3,10-11,18,21H,4-9,12,14-17,36H2,1H3,(H,37,38,39);5-6,9,11H,7-8,12-14H2,1-4H3,(H,25,28);5,7-8,17H,1-4,6H2,(H,18,19,20);2H2,1H3,(H,4,5).
What are the key properties of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid?
1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid has a molecular weight of 2721.27 g/mol, XLogP of 28.88, 36 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;tert-butyl N-[3-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;tert-butyl N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]carbamate;N-[3-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]propanamide;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;propanoic acid is sourced from PubChem (CID 158579100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).