tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate

C29H32N6O5S — CID 134328406

IUPACtert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc3ccc(S(=O)(=O)C4CN(C(=O)OC(C)(C)C)C4)cn23)c1
InChIInChI=1S/C29H32N6O5S/c1-18-5-6-19(27(36)32-21-7-8-21)11-24(18)20-12-31-35(14-20)26-13-30-25-10-9-22(17-34(25)26)41(38,39)23-15-33(16-23)28(37)40-29(2,3)4/h5-6,9-14,17,21,23H,7-8,15-16H2,1-4H3,(H,32,36)
InChIKeyNKJIFDHXIKBBEN-UHFFFAOYSA-N
MW576.68 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate

tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate (PubChem CID 134328406) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate
PubChem CID134328406
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Nametert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc3ccc(S(=O)(=O)C4CN(C(=O)OC(C)(C)C)C4)cn23)c1
InChIInChI=1S/C29H32N6O5S/c1-18-5-6-19(27(36)32-21-7-8-21)11-24(18)20-12-31-35(14-20)26-13-30-25-10-9-22(17-34(25)26)41(38,39)23-15-33(16-23)28(37)40-29(2,3)4/h5-6,9-14,17,21,23H,7-8,15-16H2,1-4H3,(H,32,36)
InChIKeyNKJIFDHXIKBBEN-UHFFFAOYSA-N
XLogP3.78
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate (CID 134328406) is tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cnc3ccc(S(=O)(=O)C4CN(C(=O)OC(C)(C)C)C4)cn23)c1.
What is the InChIKey of tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is NKJIFDHXIKBBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-18-5-6-19(27(36)32-21-7-8-21)11-24(18)20-12-31-35(14-20)26-13-30-25-10-9-22(17-34(25)26)41(38,39)23-15-33(16-23)28(37)40-29(2,3)4/h5-6,9-14,17,21,23H,7-8,15-16H2,1-4H3,(H,32,36).
What are the key properties of tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate?
tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 576.68 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridin-6-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 134328406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).