3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide

C25H25ClN4O3S — CID 134522532

IUPAC3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide
SMILESCc1ccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(O)(O)C4)cc32)nc1
InChIInChI=1S/C25H25ClN4O3S/c1-16-7-10-22(27-14-16)30-21-13-17(24(31)28-25(2)11-12-34(32,33)15-25)8-9-19(21)23(29-30)18-5-3-4-6-20(18)26/h3-10,13-14,32-33H,11-12,15H2,1-2H3,(H,28,31)
InChIKeyUXFWPIKAAVROOY-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.69
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide

3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide (PubChem CID 134522532) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide
PubChem CID134522532
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide
SMILESCc1ccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(O)(O)C4)cc32)nc1
InChIInChI=1S/C25H25ClN4O3S/c1-16-7-10-22(27-14-16)30-21-13-17(24(31)28-25(2)11-12-34(32,33)15-25)8-9-19(21)23(29-30)18-5-3-4-6-20(18)26/h3-10,13-14,32-33H,11-12,15H2,1-2H3,(H,28,31)
InChIKeyUXFWPIKAAVROOY-UHFFFAOYSA-N
XLogP5.69
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide (CID 134522532) is 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide is Cc1ccc(-n2nc(-c3ccccc3Cl)c3ccc(C(=O)NC4(C)CCS(O)(O)C4)cc32)nc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide?
The InChIKey is UXFWPIKAAVROOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-16-7-10-22(27-14-16)30-21-13-17(24(31)28-25(2)11-12-34(32,33)15-25)8-9-19(21)23(29-30)18-5-3-4-6-20(18)26/h3-10,13-14,32-33H,11-12,15H2,1-2H3,(H,28,31).
What are the key properties of 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide?
3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(5-methyl-2-pyridinyl)indazole-6-carboxamide is sourced from PubChem (CID 134522532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).