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

C22H23F2N9O — CID 25258504

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cn(C4CCNCC4)nc3C)cnc2N)c(F)c1F
InChIInChI=1S/C22H23F2N9O/c1-12-16(11-32(29-12)14-5-7-26-8-6-14)13-9-15(21(25)27-10-13)22-28-30-31-33(22)17-3-4-18(34-2)20(24)19(17)23/h3-4,9-11,14,26H,5-8H2,1-2H3,(H2,25,27)
InChIKeyNEFIGFVGAFNWMS-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.69
Rot. Bonds5

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

3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 25258504) has the molecular formula C22H23F2N9O and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID25258504
Molecular FormulaC22H23F2N9O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cn(C4CCNCC4)nc3C)cnc2N)c(F)c1F
InChIInChI=1S/C22H23F2N9O/c1-12-16(11-32(29-12)14-5-7-26-8-6-14)13-9-15(21(25)27-10-13)22-28-30-31-33(22)17-3-4-18(34-2)20(24)19(17)23/h3-4,9-11,14,26H,5-8H2,1-2H3,(H2,25,27)
InChIKeyNEFIGFVGAFNWMS-UHFFFAOYSA-N
XLogP2.69
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 25258504) is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cn(C4CCNCC4)nc3C)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is NEFIGFVGAFNWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N9O/c1-12-16(11-32(29-12)14-5-7-26-8-6-14)13-9-15(21(25)27-10-13)22-28-30-31-33(22)17-3-4-18(34-2)20(24)19(17)23/h3-4,9-11,14,26H,5-8H2,1-2H3,(H2,25,27).
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 467.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 25258504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).