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

C20H16F5N7S — CID 58397894

IUPACN-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIInChI=1S/C20H16F5N7S/c1-10-26-19(33-30-10)31-8-6-14(20(24,25)9-31)27-18-28-17-12(3-2-7-32(17)29-18)11-4-5-13(21)16(23)15(11)22/h2-5,7,14H,6,8-9H2,1H3,(H,27,29)
InChIKeyPPNDAGQUPNDRML-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.30
Rot. Bonds4

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

N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 58397894) has the molecular formula C20H16F5N7S and a molecular weight of 481.45 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID58397894
Molecular FormulaC20H16F5N7S
Molecular Weight481.45 g/mol
Exact Mass481.11
IUPAC NameN-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIInChI=1S/C20H16F5N7S/c1-10-26-19(33-30-10)31-8-6-14(20(24,25)9-31)27-18-28-17-12(3-2-7-32(17)29-18)11-4-5-13(21)16(23)15(11)22/h2-5,7,14H,6,8-9H2,1H3,(H,27,29)
InChIKeyPPNDAGQUPNDRML-UHFFFAOYSA-N
XLogP4.30
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 58397894) is N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1.
What is the InChIKey of N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is PPNDAGQUPNDRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N7S/c1-10-26-19(33-30-10)31-8-6-14(20(24,25)9-31)27-18-28-17-12(3-2-7-32(17)29-18)11-4-5-13(21)16(23)15(11)22/h2-5,7,14H,6,8-9H2,1H3,(H,27,29).
What are the key properties of N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 481.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-8-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 58397894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).