1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H22FN5OS — CID 16618860

IUPAC1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1
InChIInChI=1S/C20H22FN5OS/c1-12(2)11-17-23-24-20(28-17)22-19(27)18-15-5-3-4-6-16(15)26(25-18)14-9-7-13(21)8-10-14/h7-10,12H,3-6,11H2,1-2H3,(H,22,24,27)
InChIKeyJPAHIIKCABVKOV-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.19
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 16618860) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID16618860
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1
InChIInChI=1S/C20H22FN5OS/c1-12(2)11-17-23-24-20(28-17)22-19(27)18-15-5-3-4-6-16(15)26(25-18)14-9-7-13(21)8-10-14/h7-10,12H,3-6,11H2,1-2H3,(H,22,24,27)
InChIKeyJPAHIIKCABVKOV-UHFFFAOYSA-N
XLogP4.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 16618860) is 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CC(C)Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is JPAHIIKCABVKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-12(2)11-17-23-24-20(28-17)22-19(27)18-15-5-3-4-6-16(15)26(25-18)14-9-7-13(21)8-10-14/h7-10,12H,3-6,11H2,1-2H3,(H,22,24,27).
What are the key properties of 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 16618860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).