8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H24F5N7S — CID 121475428

IUPAC8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC1N=C(N2CCC(Nc3nc4n(n3)C(C(F)(F)F)CCC4c3ccc(F)c(F)c3)CC2)SN1
InChIInChI=1S/C21H24F5N7S/c1-11-27-20(34-31-11)32-8-6-13(7-9-32)28-19-29-18-14(12-2-4-15(22)16(23)10-12)3-5-17(21(24,25)26)33(18)30-19/h2,4,10-11,13-14,17,31H,3,5-9H2,1H3,(H,28,30)
InChIKeyRWZCGKFEIDGGNN-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.42
Rot. Bonds3

About 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 121475428) has the molecular formula C21H24F5N7S and a molecular weight of 501.53 g/mol. Its IUPAC name is 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID121475428
Molecular FormulaC21H24F5N7S
Molecular Weight501.53 g/mol
Exact Mass501.17
IUPAC Name8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC1N=C(N2CCC(Nc3nc4n(n3)C(C(F)(F)F)CCC4c3ccc(F)c(F)c3)CC2)SN1
InChIInChI=1S/C21H24F5N7S/c1-11-27-20(34-31-11)32-8-6-13(7-9-32)28-19-29-18-14(12-2-4-15(22)16(23)10-12)3-5-17(21(24,25)26)33(18)30-19/h2,4,10-11,13-14,17,31H,3,5-9H2,1H3,(H,28,30)
InChIKeyRWZCGKFEIDGGNN-UHFFFAOYSA-N
XLogP4.42
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 121475428) is 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC1N=C(N2CCC(Nc3nc4n(n3)C(C(F)(F)F)CCC4c3ccc(F)c(F)c3)CC2)SN1.
What is the InChIKey of 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is RWZCGKFEIDGGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N7S/c1-11-27-20(34-31-11)32-8-6-13(7-9-32)28-19-29-18-14(12-2-4-15(22)16(23)10-12)3-5-17(21(24,25)26)33(18)30-19/h2,4,10-11,13-14,17,31H,3,5-9H2,1H3,(H,28,30).
What are the key properties of 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 501.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-difluorophenyl)-N-[1-(3-methyl-2,3-dihydro-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 121475428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).