tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

C29H32N6O5S — CID 138561454

IUPACtert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)cc(NC(=O)C4CC4)nc32)cc1
InChIInChI=1S/C29H32N6O5S/c1-18-5-9-22(10-6-18)41(38,39)35-12-11-23-24(13-25(31-26(23)35)32-27(36)19-7-8-19)20-14-30-34(15-20)21-16-33(17-21)28(37)40-29(2,3)4/h5-6,9-15,19,21H,7-8,16-17H2,1-4H3,(H,31,32,36)
InChIKeyAJLQHRIZESVRLA-UHFFFAOYSA-N
MW576.68 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 138561454) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID138561454
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Nametert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)cc(NC(=O)C4CC4)nc32)cc1
InChIInChI=1S/C29H32N6O5S/c1-18-5-9-22(10-6-18)41(38,39)35-12-11-23-24(13-25(31-26(23)35)32-27(36)19-7-8-19)20-14-30-34(15-20)21-16-33(17-21)28(37)40-29(2,3)4/h5-6,9-15,19,21H,7-8,16-17H2,1-4H3,(H,31,32,36)
InChIKeyAJLQHRIZESVRLA-UHFFFAOYSA-N
XLogP4.59
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

4-{4-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-pyrazol-1-yl}-piperidin-1-carboxylic acid tert-butyl ester
CID 67481384
US11524968, Example 599
CID 138560838
US11524968, Example 605
CID 138561097
US11524968, Example 601
CID 138560812
US11524968, Example 604
CID 138561573
US11524968, Example 603
CID 138572295
US11524968, Example 16
CID 138572600
US11524968, Example 608
CID 142561314
US11524968, Example 602
CID 138561207
US11524968, Example 606
CID 138561524
tert-butyl 4-(5-(3-(1-(3,5-difluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazine-1-carboxylate
CID 90030038
tert-butyl 4-((3-(3-(1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)amino)piperidine-1-carboxylate
CID 90030387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 138561454) is tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)cc(NC(=O)C4CC4)nc32)cc1.
What is the InChIKey of tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is AJLQHRIZESVRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-18-5-9-22(10-6-18)41(38,39)35-12-11-23-24(13-25(31-26(23)35)32-27(36)19-7-8-19)20-14-30-34(15-20)21-16-33(17-21)28(37)40-29(2,3)4/h5-6,9-15,19,21H,7-8,16-17H2,1-4H3,(H,31,32,36).
What are the key properties of tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 576.68 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 138561454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).