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

C23H23F2N7OS — CID 25257376

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc(C4CCNCC4)c(C)s3)cnc2N)c(F)c1F
InChIInChI=1S/C23H23F2N7OS/c1-12-15(13-5-7-27-8-6-13)10-19(34-12)14-9-16(22(26)28-11-14)23-29-30-31-32(23)17-3-4-18(33-2)21(25)20(17)24/h3-4,9-11,13,27H,5-8H2,1-2H3,(H2,26,28)
InChIKeyXDKPKEHUFGCKNJ-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.10
Rot. Bonds5

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

3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine (PubChem CID 25257376) has the molecular formula C23H23F2N7OS and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine
PubChem CID25257376
Molecular FormulaC23H23F2N7OS
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cc(C4CCNCC4)c(C)s3)cnc2N)c(F)c1F
InChIInChI=1S/C23H23F2N7OS/c1-12-15(13-5-7-27-8-6-13)10-19(34-12)14-9-16(22(26)28-11-14)23-29-30-31-32(23)17-3-4-18(33-2)21(25)20(17)24/h3-4,9-11,13,27H,5-8H2,1-2H3,(H2,26,28)
InChIKeyXDKPKEHUFGCKNJ-UHFFFAOYSA-N
XLogP4.10
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
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-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine (CID 25257376) is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cc(C4CCNCC4)c(C)s3)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
The InChIKey is XDKPKEHUFGCKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7OS/c1-12-15(13-5-7-27-8-6-13)10-19(34-12)14-9-16(22(26)28-11-14)23-29-30-31-32(23)17-3-4-18(33-2)21(25)20(17)24/h3-4,9-11,13,27H,5-8H2,1-2H3,(H2,26,28).
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine?
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine has a molecular weight of 483.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 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-(5-methyl-4-piperidin-4-ylthiophen-2-yl)pyridin-2-amine is sourced from PubChem (CID 25257376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).