tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate

C25H31ClN4O5S — CID 71493388

IUPACtert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31ClN4O5S/c1-16-15-30(23-20(16)12-17(26)14-27-23)36(32,33)19-6-7-22(34-5)21(13-19)28-18-8-10-29(11-9-18)24(31)35-25(2,3)4/h6-7,12-15,18,28H,8-11H2,1-5H3
InChIKeyFGFKQUDLQUQKGS-UHFFFAOYSA-N
MW535.07 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate

tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate (PubChem CID 71493388) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate
PubChem CID71493388
Molecular FormulaC25H31ClN4O5S
Molecular Weight535.07 g/mol
Exact Mass534.17
IUPAC Nametert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31ClN4O5S/c1-16-15-30(23-20(16)12-17(26)14-27-23)36(32,33)19-6-7-22(34-5)21(13-19)28-18-8-10-29(11-9-18)24(31)35-25(2,3)4/h6-7,12-15,18,28H,8-11H2,1-5H3
InChIKeyFGFKQUDLQUQKGS-UHFFFAOYSA-N
XLogP5.06
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate (CID 71493388) is tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate is COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate?
The InChIKey is FGFKQUDLQUQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-16-15-30(23-20(16)12-17(26)14-27-23)36(32,33)19-6-7-22(34-5)21(13-19)28-18-8-10-29(11-9-18)24(31)35-25(2,3)4/h6-7,12-15,18,28H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate?
tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate has a molecular weight of 535.07 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonyl-2-methoxyanilino]piperidine-1-carboxylate is sourced from PubChem (CID 71493388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).