tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate

C24H32N6O4S — CID 146372880

IUPACtert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCn1cc(-c2cnc3[nH]cc(C4CCN(S(=O)(=O)C5CN(C(=O)OC(C)(C)C)C5)CC4)c3c2)cn1
InChIInChI=1S/C24H32N6O4S/c1-24(2,3)34-23(31)29-14-19(15-29)35(32,33)30-7-5-16(6-8-30)21-12-26-22-20(21)9-17(10-25-22)18-11-27-28(4)13-18/h9-13,16,19H,5-8,14-15H2,1-4H3,(H,25,26)
InChIKeyAUNZVVMPZSRYCO-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146372880) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146372880
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Nametert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESCn1cc(-c2cnc3[nH]cc(C4CCN(S(=O)(=O)C5CN(C(=O)OC(C)(C)C)C5)CC4)c3c2)cn1
InChIInChI=1S/C24H32N6O4S/c1-24(2,3)34-23(31)29-14-19(15-29)35(32,33)30-7-5-16(6-8-30)21-12-26-22-20(21)9-17(10-25-22)18-11-27-28(4)13-18/h9-13,16,19H,5-8,14-15H2,1-4H3,(H,25,26)
InChIKeyAUNZVVMPZSRYCO-UHFFFAOYSA-N
XLogP3.09
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
CID 146372846
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
tert-butyl 3-[2-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372994
tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372997
N-tert-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146372851
tert-butyl 3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 146372972
tert-butyl 3-[4-[1-(dimethylsulfamoyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373107
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetohydrazide
CID 59320322
tert-butyl 3-(4-thieno[3,2-b]pyridin-3-ylpiperidin-1-yl)sulfonylazetidine-1-carboxylate
CID 146373030
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 69184354
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146372880) is tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate is Cn1cc(-c2cnc3[nH]cc(C4CCN(S(=O)(=O)C5CN(C(=O)OC(C)(C)C)C5)CC4)c3c2)cn1.
What is the InChIKey of tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is AUNZVVMPZSRYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-24(2,3)34-23(31)29-14-19(15-29)35(32,33)30-7-5-16(6-8-30)21-12-26-22-20(21)9-17(10-25-22)18-11-27-28(4)13-18/h9-13,16,19H,5-8,14-15H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 500.63 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146372880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).