2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole

C19H20FN7S — CID 158284138

IUPAC2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole
SMILESCc1ccn(C(C)c2nnc(Cc3cc(C)n(Cc4ncccc4F)n3)s2)n1
InChIInChI=1S/C19H20FN7S/c1-12-6-8-26(24-12)14(3)19-23-22-18(28-19)10-15-9-13(2)27(25-15)11-17-16(20)5-4-7-21-17/h4-9,14H,10-11H2,1-3H3
InChIKeyGKOKGZZAALSQAJ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.33
Rot. Bonds6

About 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole

2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole (PubChem CID 158284138) has the molecular formula C19H20FN7S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole
PubChem CID158284138
Molecular FormulaC19H20FN7S
Molecular Weight397.48 g/mol
Exact Mass397.15
IUPAC Name2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole
SMILESCc1ccn(C(C)c2nnc(Cc3cc(C)n(Cc4ncccc4F)n3)s2)n1
InChIInChI=1S/C19H20FN7S/c1-12-6-8-26(24-12)14(3)19-23-22-18(28-19)10-15-9-13(2)27(25-15)11-17-16(20)5-4-7-21-17/h4-9,14H,10-11H2,1-3H3
InChIKeyGKOKGZZAALSQAJ-UHFFFAOYSA-N
XLogP3.33
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole (CID 158284138) is 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole is Cc1ccn(C(C)c2nnc(Cc3cc(C)n(Cc4ncccc4F)n3)s2)n1.
What is the InChIKey of 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole?
The InChIKey is GKOKGZZAALSQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7S/c1-12-6-8-26(24-12)14(3)19-23-22-18(28-19)10-15-9-13(2)27(25-15)11-17-16(20)5-4-7-21-17/h4-9,14H,10-11H2,1-3H3.
What are the key properties of 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole?
2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole has a molecular weight of 397.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-fluoro-2-pyridinyl)methyl]-5-methylpyrazol-3-yl]methyl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 158284138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).