3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine

C24H23F2N7OS — CID 46198862

IUPAC3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
SMILESCN1C2CCC1CC(Oc1ccc(-n3nnnc3-c3cc(-c4ccsc4)cnc3N)c(F)c1F)C2
InChIInChI=1S/C24H23F2N7OS/c1-32-15-2-3-16(32)10-17(9-15)34-20-5-4-19(21(25)22(20)26)33-24(29-30-31-33)18-8-14(11-28-23(18)27)13-6-7-35-12-13/h4-8,11-12,15-17H,2-3,9-10H2,1H3,(H2,27,28)
InChIKeyPVLIHIURVNONOH-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.32
Rot. Bonds5

About 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine

3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine (PubChem CID 46198862) has the molecular formula C24H23F2N7OS and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
PubChem CID46198862
Molecular FormulaC24H23F2N7OS
Molecular Weight495.56 g/mol
Exact Mass495.17
IUPAC Name3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
SMILESCN1C2CCC1CC(Oc1ccc(-n3nnnc3-c3cc(-c4ccsc4)cnc3N)c(F)c1F)C2
InChIInChI=1S/C24H23F2N7OS/c1-32-15-2-3-16(32)10-17(9-15)34-20-5-4-19(21(25)22(20)26)33-24(29-30-31-33)18-8-14(11-28-23(18)27)13-6-7-35-12-13/h4-8,11-12,15-17H,2-3,9-10H2,1H3,(H2,27,28)
InChIKeyPVLIHIURVNONOH-UHFFFAOYSA-N
XLogP4.32
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The IUPAC name of 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine (CID 46198862) is 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine.
What is the SMILES notation for 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The canonical SMILES for 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine is CN1C2CCC1CC(Oc1ccc(-n3nnnc3-c3cc(-c4ccsc4)cnc3N)c(F)c1F)C2.
What is the InChIKey of 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The InChIKey is PVLIHIURVNONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7OS/c1-32-15-2-3-16(32)10-17(9-15)34-20-5-4-19(21(25)22(20)26)33-24(29-30-31-33)18-8-14(11-28-23(18)27)13-6-7-35-12-13/h4-8,11-12,15-17H,2-3,9-10H2,1H3,(H2,27,28).
What are the key properties of 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine has a molecular weight of 495.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-difluoro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine is sourced from PubChem (CID 46198862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).