tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C32H33FN6O4S — CID 171614937

IUPACtert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(CCF)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C32H33FN6O4S/c1-20-5-8-26(9-6-20)44(41,42)39-23(11-12-33)14-27-29(22(15-34)17-36-30(27)39)21-7-10-28(35-16-21)37-18-24-13-25(19-37)38(24)31(40)43-32(2,3)4/h5-10,14,16-17,24-25H,11-13,18-19H2,1-4H3
InChIKeyADCJLNDKZQVTFN-UHFFFAOYSA-N
MW616.72 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614937) has the molecular formula C32H33FN6O4S and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID171614937
Molecular FormulaC32H33FN6O4S
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC Nametert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(CCF)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C32H33FN6O4S/c1-20-5-8-26(9-6-20)44(41,42)39-23(11-12-33)14-27-29(22(15-34)17-36-30(27)39)21-7-10-28(35-16-21)37-18-24-13-25(19-37)38(24)31(40)43-32(2,3)4/h5-10,14,16-17,24-25H,11-13,18-19H2,1-4H3
InChIKeyADCJLNDKZQVTFN-UHFFFAOYSA-N
XLogP5.23
TPSA121.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 9-{2-(4-fluorophenyl)-3-[1-(4-methylphenylsulphonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl}-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 58046371
tert-butyl N-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-(difluoromethyl)pyridin-2-yl]methyl]carbamate
CID 59362605
1,1-Dimethylethyl 4-[({6-[2-(difluoromethyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl}sulfonyl)amino]-1-piperidinecarboxylate
CID 59406211
tert-butyl 4-((1R)-1-(5-cyano-4-(1-tosyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-ylamino)ethyl)piperidine-1-carboxylate
CID 59414400
tert-butyl N-[2-[[4-[1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]sulfonylamino]ethyl]carbamate
CID 59744370
1,1-Dimethylethyl 4-[({4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl}-sulfonyl)amino]-1-piperidinecarboxylate
CID 59744476
Tert-butyl 4-[5-fluoro-6-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 60196608
tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 67329867
tert-butyl 4-[(1R)-1-[[5-amino-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68188584
tert-butyl N-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 68253697
2,2,2-Trifluoroethyl 3-[3-(4-methylphenyl)sulfonylpyrrolo[3,2-f][1,7]naphthyridin-9-yl]piperidine-1-carboxylate
CID 68326654
3-[3-(4-Methylphenyl)sulfonylpyrrolo[3,2-f][1,7]naphthyridin-9-yl]-2-(2,2,2-trifluoroethyl)piperidine-1-carboxylic acid
CID 68327345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614937) is tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is Cc1ccc(S(=O)(=O)n2c(CCF)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc32)cc1.
What is the InChIKey of tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is ADCJLNDKZQVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O4S/c1-20-5-8-26(9-6-20)44(41,42)39-23(11-12-33)14-27-29(22(15-34)17-36-30(27)39)21-7-10-28(35-16-21)37-18-24-13-25(19-37)38(24)31(40)43-32(2,3)4/h5-10,14,16-17,24-25H,11-13,18-19H2,1-4H3.
What are the key properties of tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 616.72 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[5-cyano-2-(2-fluoroethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).