methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C26H32N4O6S — CID 123950094

IUPACmethyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H32N4O6S/c1-16-8-10-18(11-9-16)37(33,34)23-20(24(31)35-5)21(19-12-13-27-22(19)29-23)28-17-7-6-14-30(15-17)25(32)36-26(2,3)4/h8-13,17H,6-7,14-15H2,1-5H3,(H2,27,28,29)
InChIKeyHSVKMGPQRRXWMY-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.30
Rot. Bonds5

About methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 123950094) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID123950094
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Namemethyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H32N4O6S/c1-16-8-10-18(11-9-16)37(33,34)23-20(24(31)35-5)21(19-12-13-27-22(19)29-23)28-17-7-6-14-30(15-17)25(32)36-26(2,3)4/h8-13,17H,6-7,14-15H2,1-5H3,(H2,27,28,29)
InChIKeyHSVKMGPQRRXWMY-UHFFFAOYSA-N
XLogP4.30
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

methyl 6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 25226665
ethyl 4-(cyclohexylamino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 58558104
methyl 2-[(E)-2-cyclopentyl-1-(6-methylsulfonyl-3-pyridinyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67229643
2-[2-cyclopentyl-1-(6-methanesulfonyl-pyridin-3-yl)-vinyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester
CID 67229644
2-[2-cyclopentyl-1-(6-methanesulfonyl-pyridin-3-yl)-ethyl]-1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester
CID 67229861
ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67278401
Benzyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-2-oxoethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67343255
Benzyl 4-[7-(benzenesulfonyl)-4-(1-ethoxy-1-oxopropan-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67345024
methyl 4-((1-(tert-butoxycarbonyl)piperidin-3-yl)amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67515706
methyl 4-((1-(tert-butoxycarbonyl)piperidin-3-yl)amino)-1-tosyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67517143
Methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67517772
Methyl 1-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67517774

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 123950094) is methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(S(=O)(=O)c2ccc(C)cc2)nc2[nH]ccc2c1NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HSVKMGPQRRXWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-16-8-10-18(11-9-16)37(33,34)23-20(24(31)35-5)21(19-12-13-27-22(19)29-23)28-17-7-6-14-30(15-17)25(32)36-26(2,3)4/h8-13,17H,6-7,14-15H2,1-5H3,(H2,27,28,29).
What are the key properties of methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylphenyl)sulfonyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 123950094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).