3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine

C23H17F2N7OS — CID 25257139

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc(C)c(-c4ccncc4)s3)cnc2N)c(F)c1F
InChIInChI=1S/C23H17F2N7OS/c1-12-9-18(34-21(12)13-5-7-27-8-6-13)14-10-15(22(26)28-11-14)23-29-30-31-32(23)16-3-4-17(33-2)20(25)19(16)24/h3-11H,1-2H3,(H2,26,28)
InChIKeyYJZRGMZHQCTONN-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.69
Rot. Bonds5

About 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine

3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine (PubChem CID 25257139) has the molecular formula C23H17F2N7OS and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine
PubChem CID25257139
Molecular FormulaC23H17F2N7OS
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc(C)c(-c4ccncc4)s3)cnc2N)c(F)c1F
InChIInChI=1S/C23H17F2N7OS/c1-12-9-18(34-21(12)13-5-7-27-8-6-13)14-10-15(22(26)28-11-14)23-29-30-31-32(23)16-3-4-17(33-2)20(25)19(16)24/h3-11H,1-2H3,(H2,26,28)
InChIKeyYJZRGMZHQCTONN-UHFFFAOYSA-N
XLogP4.69
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.69
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-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine (CID 25257139) is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cc(C)c(-c4ccncc4)s3)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine?
The InChIKey is YJZRGMZHQCTONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7OS/c1-12-9-18(34-21(12)13-5-7-27-8-6-13)14-10-15(22(26)28-11-14)23-29-30-31-32(23)16-3-4-17(33-2)20(25)19(16)24/h3-11H,1-2H3,(H2,26,28).
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine?
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine has a molecular weight of 477.50 g/mol, XLogP of 4.69, 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-methoxyphenyl)tetrazol-5-yl]-5-(4-methyl-5-pyridin-4-ylthiophen-2-yl)pyridin-2-amine is sourced from PubChem (CID 25257139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).