tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate

C28H30ClN5O4S — CID 87192210

IUPACtert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C28H30ClN5O4S/c1-28(2,3)38-27(35)33-14-11-20(12-15-33)31-25-17-19(16-24(29)32-25)23-18-34(26-22(23)10-7-13-30-26)39(36,37)21-8-5-4-6-9-21/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyWFBPAENVRHQXJP-UHFFFAOYSA-N
MW568.10 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 87192210) has the molecular formula C28H30ClN5O4S and a molecular weight of 568.10 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID87192210
Molecular FormulaC28H30ClN5O4S
Molecular Weight568.10 g/mol
Exact Mass567.17
IUPAC Nametert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C28H30ClN5O4S/c1-28(2,3)38-27(35)33-14-11-20(12-15-33)31-25-17-19(16-24(29)32-25)23-18-34(26-22(23)10-7-13-30-26)39(36,37)21-8-5-4-6-9-21/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyWFBPAENVRHQXJP-UHFFFAOYSA-N
XLogP5.80
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate (CID 87192210) is tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)cc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is WFBPAENVRHQXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S/c1-28(2,3)38-27(35)33-14-11-20(12-15-33)31-25-17-19(16-24(29)32-25)23-18-34(26-22(23)10-7-13-30-26)39(36,37)21-8-5-4-6-9-21/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 568.10 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 87192210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).