2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile

C23H21FN8S — CID 70660397

IUPAC2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile
SMILESCc1nsc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4ccc(F)c(C#N)c4)cccn3n2)n1
InChIInChI=1S/C23H21FN8S/c1-13-26-23(33-30-13)31-11-15-4-5-16(12-31)20(15)27-22-28-21-18(3-2-8-32(21)29-22)14-6-7-19(24)17(9-14)10-25/h2-3,6-9,15-16,20H,4-5,11-12H2,1H3,(H,27,29)/t15-,16+,20?
InChIKeyBVSIVRITRPIYCV-NYTJIUQPSA-N
MW460.54 g/mol
LogP3.89
Rot. Bonds4

About 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile

2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile (PubChem CID 70660397) has the molecular formula C23H21FN8S and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile
PubChem CID70660397
Molecular FormulaC23H21FN8S
Molecular Weight460.54 g/mol
Exact Mass460.16
IUPAC Name2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile
SMILESCc1nsc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4ccc(F)c(C#N)c4)cccn3n2)n1
InChIInChI=1S/C23H21FN8S/c1-13-26-23(33-30-13)31-11-15-4-5-16(12-31)20(15)27-22-28-21-18(3-2-8-32(21)29-22)14-6-7-19(24)17(9-14)10-25/h2-3,6-9,15-16,20H,4-5,11-12H2,1H3,(H,27,29)/t15-,16+,20?
InChIKeyBVSIVRITRPIYCV-NYTJIUQPSA-N
XLogP3.89
TPSA95.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile (CID 70660397) is 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile is Cc1nsc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3c(-c4ccc(F)c(C#N)c4)cccn3n2)n1.
What is the InChIKey of 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
The InChIKey is BVSIVRITRPIYCV-NYTJIUQPSA-N. The full InChI is InChI=1S/C23H21FN8S/c1-13-26-23(33-30-13)31-11-15-4-5-16(12-31)20(15)27-22-28-21-18(3-2-8-32(21)29-22)14-6-7-19(24)17(9-14)10-25/h2-3,6-9,15-16,20H,4-5,11-12H2,1H3,(H,27,29)/t15-,16+,20?.
What are the key properties of 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile?
2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile has a molecular weight of 460.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[[(1S,5R)-3-(3-methyl-1,2,4-thiadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzonitrile is sourced from PubChem (CID 70660397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).