tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate

C28H33ClFIN6O4S — CID 173476895

IUPACtert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C(N)=N/C(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)=C(/F)CI)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C28H33ClFIN6O4S/c1-17-7-9-20(10-8-17)42(39,40)37-16-22(21-12-18(29)14-33-26(21)37)24(32)35-25(23(30)13-31)34-19-6-5-11-36(15-19)27(38)41-28(2,3)4/h7-10,12,14,16,19,34H,5-6,11,13,15H2,1-4H3,(H2,32,35)/b25-23+/t19-/m0/s1
InChIKeyODRVZLNGWVQOQC-UOVSXWEZSA-N
MW731.03 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 173476895) has the molecular formula C28H33ClFIN6O4S and a molecular weight of 731.03 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID173476895
Molecular FormulaC28H33ClFIN6O4S
Molecular Weight731.03 g/mol
Exact Mass730.10
IUPAC Nametert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(C(N)=N/C(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)=C(/F)CI)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C28H33ClFIN6O4S/c1-17-7-9-20(10-8-17)42(39,40)37-16-22(21-12-18(29)14-33-26(21)37)24(32)35-25(23(30)13-31)34-19-6-5-11-36(15-19)27(38)41-28(2,3)4/h7-10,12,14,16,19,34H,5-6,11,13,15H2,1-4H3,(H2,32,35)/b25-23+/t19-/m0/s1
InChIKeyODRVZLNGWVQOQC-UOVSXWEZSA-N
XLogP5.50
TPSA131.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.03
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate (CID 173476895) is tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(C(N)=N/C(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)=C(/F)CI)c3cc(Cl)cnc32)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is ODRVZLNGWVQOQC-UOVSXWEZSA-N. The full InChI is InChI=1S/C28H33ClFIN6O4S/c1-17-7-9-20(10-8-17)42(39,40)37-16-22(21-12-18(29)14-33-26(21)37)24(32)35-25(23(30)13-31)34-19-6-5-11-36(15-19)27(38)41-28(2,3)4/h7-10,12,14,16,19,34H,5-6,11,13,15H2,1-4H3,(H2,32,35)/b25-23+/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 731.03 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(E)-1-[[amino-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methylidene]amino]-2-fluoro-3-iodoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 173476895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).