tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate

C38H48F2N4O7SSi — CID 175115789

IUPACtert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)c(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)c(F)c1)C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C38H48F2N4O7SSi/c1-38(2,3)51-37(46)42-32(36(45)43-17-13-28(14-18-43)52(47,48)27-10-8-7-9-11-27)24-26-22-30(39)34(31(40)23-26)50-33-12-16-41-35-29(33)15-19-44(35)25-49-20-21-53(4,5)6/h7-12,15-16,19,22-23,28,32H,13-14,17-18,20-21,24-25H2,1-6H3,(H,42,46)
InChIKeyIJVULDRGRWPKCN-UHFFFAOYSA-N
MW770.97 g/mol
LogP7.32
Rot. Bonds13

About tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 175115789) has the molecular formula C38H48F2N4O7SSi and a molecular weight of 770.97 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
PubChem CID175115789
Molecular FormulaC38H48F2N4O7SSi
Molecular Weight770.97 g/mol
Exact Mass770.30
IUPAC Nametert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)c(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)c(F)c1)C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C38H48F2N4O7SSi/c1-38(2,3)51-37(46)42-32(36(45)43-17-13-28(14-18-43)52(47,48)27-10-8-7-9-11-27)24-26-22-30(39)34(31(40)23-26)50-33-12-16-41-35-29(33)15-19-44(35)25-49-20-21-53(4,5)6/h7-12,15-16,19,22-23,28,32H,13-14,17-18,20-21,24-25H2,1-6H3,(H,42,46)
InChIKeyIJVULDRGRWPKCN-UHFFFAOYSA-N
XLogP7.32
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate (CID 175115789) is tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)c(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)c(F)c1)C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is IJVULDRGRWPKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F2N4O7SSi/c1-38(2,3)51-37(46)42-32(36(45)43-17-13-28(14-18-43)52(47,48)27-10-8-7-9-11-27)24-26-22-30(39)34(31(40)23-26)50-33-12-16-41-35-29(33)15-19-44(35)25-49-20-21-53(4,5)6/h7-12,15-16,19,22-23,28,32H,13-14,17-18,20-21,24-25H2,1-6H3,(H,42,46).
What are the key properties of tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 770.97 g/mol, XLogP of 7.32, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(benzenesulfonyl)piperidin-1-yl]-3-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175115789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).