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

C21H21F2N9O — CID 25258276

IUPAC3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1F
InChIInChI=1S/C21H21F2N9O/c1-33-17-3-2-16(18(22)19(17)23)32-21(28-29-30-32)15-8-12(9-26-20(15)24)13-10-27-31(11-13)14-4-6-25-7-5-14/h2-3,8-11,14,25H,4-7H2,1H3,(H2,24,26)
InChIKeyUHXNYZKYVMZVOR-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.38
Rot. Bonds5

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

3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 25258276) has the molecular formula C21H21F2N9O and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID25258276
Molecular FormulaC21H21F2N9O
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCOc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1F
InChIInChI=1S/C21H21F2N9O/c1-33-17-3-2-16(18(22)19(17)23)32-21(28-29-30-32)15-8-12(9-26-20(15)24)13-10-27-31(11-13)14-4-6-25-7-5-14/h2-3,8-11,14,25H,4-7H2,1H3,(H2,24,26)
InChIKeyUHXNYZKYVMZVOR-UHFFFAOYSA-N
XLogP2.38
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.38
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-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 25258276) is 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(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-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is UHXNYZKYVMZVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N9O/c1-33-17-3-2-16(18(22)19(17)23)32-21(28-29-30-32)15-8-12(9-26-20(15)24)13-10-27-31(11-13)14-4-6-25-7-5-14/h2-3,8-11,14,25H,4-7H2,1H3,(H2,24,26).
What are the key properties of 3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 453.46 g/mol, XLogP of 2.38, 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-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 25258276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).