N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C20H18F3N7S — CID 121468449

IUPACN-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(F)(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)C(F)C2)n1
InChIInChI=1S/C20H18F3N7S/c1-12-24-19(31-28-12)29-10-8-20(23,16(22)11-29)26-18-25-17-15(3-2-9-30(17)27-18)13-4-6-14(21)7-5-13/h2-7,9,16H,8,10-11H2,1H3,(H,26,27)
InChIKeyRSSFUKTZRPBNJQ-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.02
Rot. Bonds4

About N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 121468449) has the molecular formula C20H18F3N7S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID121468449
Molecular FormulaC20H18F3N7S
Molecular Weight445.47 g/mol
Exact Mass445.13
IUPAC NameN-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(F)(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)C(F)C2)n1
InChIInChI=1S/C20H18F3N7S/c1-12-24-19(31-28-12)29-10-8-20(23,16(22)11-29)26-18-25-17-15(3-2-9-30(17)27-18)13-4-6-14(21)7-5-13/h2-7,9,16H,8,10-11H2,1H3,(H,26,27)
InChIKeyRSSFUKTZRPBNJQ-UHFFFAOYSA-N
XLogP4.02
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 121468449) is N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1nsc(N2CCC(F)(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)C(F)C2)n1.
What is the InChIKey of N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is RSSFUKTZRPBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7S/c1-12-24-19(31-28-12)29-10-8-20(23,16(22)11-29)26-18-25-17-15(3-2-9-30(17)27-18)13-4-6-14(21)7-5-13/h2-7,9,16H,8,10-11H2,1H3,(H,26,27).
What are the key properties of N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 445.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 121468449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).