3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine

C23H22F2N8O — CID 46199937

IUPAC3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine
SMILESNc1ncc(-c2ccncc2)cc1-c1nnnn1-c1ccc(OCCN2CCCC2)c(F)c1F
InChIInChI=1S/C23H22F2N8O/c24-20-18(3-4-19(21(20)25)34-12-11-32-9-1-2-10-32)33-23(29-30-31-33)17-13-16(14-28-22(17)26)15-5-7-27-8-6-15/h3-8,13-14H,1-2,9-12H2,(H2,26,28)
InChIKeySJDUPWOSEHMPSR-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.12
Rot. Bonds7

About 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine

3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine (PubChem CID 46199937) has the molecular formula C23H22F2N8O and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine
PubChem CID46199937
Molecular FormulaC23H22F2N8O
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine
SMILESNc1ncc(-c2ccncc2)cc1-c1nnnn1-c1ccc(OCCN2CCCC2)c(F)c1F
InChIInChI=1S/C23H22F2N8O/c24-20-18(3-4-19(21(20)25)34-12-11-32-9-1-2-10-32)33-23(29-30-31-33)17-13-16(14-28-22(17)26)15-5-7-27-8-6-15/h3-8,13-14H,1-2,9-12H2,(H2,26,28)
InChIKeySJDUPWOSEHMPSR-UHFFFAOYSA-N
XLogP3.12
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine?
The IUPAC name of 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine (CID 46199937) is 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine.
What is the SMILES notation for 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine?
The canonical SMILES for 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine is Nc1ncc(-c2ccncc2)cc1-c1nnnn1-c1ccc(OCCN2CCCC2)c(F)c1F.
What is the InChIKey of 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine?
The InChIKey is SJDUPWOSEHMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O/c24-20-18(3-4-19(21(20)25)34-12-11-32-9-1-2-10-32)33-23(29-30-31-33)17-13-16(14-28-22(17)26)15-5-7-27-8-6-15/h3-8,13-14H,1-2,9-12H2,(H2,26,28).
What are the key properties of 3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine?
3-[1-[2,3-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine has a molecular weight of 464.48 g/mol, XLogP of 3.12, 7 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-(2-pyrrolidin-1-ylethoxy)phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine is sourced from PubChem (CID 46199937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).