tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile

C49H67ClN12O7S4Si — CID 167534997

IUPACtert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile
SMILESCc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)CCCC#N)C2)s1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)s1.[C-]#[N+]CCCS(=O)(=O)Cl
InChIInChI=1S/C26H39N5O3SSi.C19H22N6O2S2.C4H6ClNO2S/c1-17-29-30-25(35-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)34-26(2,3)4;1-12-24-25-19(28-12)16-10-22-18-15(4-6-21-18)17(16)23-14-8-13(9-14)11-29(26,27)7-3-2-5-20;1-6-3-2-4-9(5,7)8/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);4,6,10,13-14H,2-3,7-9,11H2,1H3,(H2,21,22,23);2-4H2
InChIKeyALILLTNBRPZGQH-UHFFFAOYSA-N
MW1127.96 g/mol
LogP10.26
Rot. Bonds21

About tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile (PubChem CID 167534997) has the molecular formula C49H67ClN12O7S4Si and a molecular weight of 1127.96 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile
PubChem CID167534997
Molecular FormulaC49H67ClN12O7S4Si
Molecular Weight1127.96 g/mol
Exact Mass1126.36
IUPAC Nametert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile
SMILESCc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)CCCC#N)C2)s1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)s1.[C-]#[N+]CCCS(=O)(=O)Cl
InChIInChI=1S/C26H39N5O3SSi.C19H22N6O2S2.C4H6ClNO2S/c1-17-29-30-25(35-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)34-26(2,3)4;1-12-24-25-19(28-12)16-10-22-18-15(4-6-21-18)17(16)23-14-8-13(9-14)11-29(26,27)7-3-2-5-20;1-6-3-2-4-9(5,7)8/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);4,6,10,13-14H,2-3,7-9,11H2,1H3,(H2,21,22,23);2-4H2
InChIKeyALILLTNBRPZGQH-UHFFFAOYSA-N
XLogP10.26
TPSA254.08 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.96
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile with MolForge

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Related Compounds

Tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167534999
tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167536306
tert-butyl 2-[3-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;N-[3-(propylsulfonylmethyl)cyclobutyl]-5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167666503
Tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167675678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile?
The IUPAC name of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile (CID 167534997) is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile.
What is the SMILES notation for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile?
The canonical SMILES for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile is Cc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)CCCC#N)C2)s1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)s1.[C-]#[N+]CCCS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile?
The InChIKey is ALILLTNBRPZGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3SSi.C19H22N6O2S2.C4H6ClNO2S/c1-17-29-30-25(35-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)34-26(2,3)4;1-12-24-25-19(28-12)16-10-22-18-15(4-6-21-18)17(16)23-14-8-13(9-14)11-29(26,27)7-3-2-5-20;1-6-3-2-4-9(5,7)8/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);4,6,10,13-14H,2-3,7-9,11H2,1H3,(H2,21,22,23);2-4H2.
What are the key properties of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile?
tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile has a molecular weight of 1127.96 g/mol, XLogP of 10.26, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanopropane-1-sulfonyl chloride;4-[[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]butanenitrile is sourced from PubChem (CID 167534997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).