5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C44H47F3N18O — CID 123917740

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

5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 123917740) has the molecular formula C44H47F3N18O and a molecular weight of 900.98 g/mol. Its IUPAC name is 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
• PubChem CID: 123917740
• Molecular Formula: C44H47F3N18O
• Molecular Weight: 900.98 g/mol
• Exact Mass: 900.41
• IUPAC Name: 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
• SMILES: COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCCNCC4)c3)cnc2N)c(F)c1F.Cc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1C
• InChI: InChI=1S/C22H23F2N9O.C22H24FN9/c1-34-18-5-4-17(19(23)20(18)24)33-22(29-30-31-33)16-9-13(10-27-21(16)25)14-11-28-32(12-14)15-3-2-7-26-8-6-15;1-13-3-4-19(20(23)14(13)2)32-22(28-29-30-32)18-9-15(10-26-21(18)24)16-11-27-31(12-16)17-5-7-25-8-6-17/h4-5,9-12,15,26H,2-3,6-8H2,1H3,(H2,25,27);3-4,9-12,17,25H,5-8H2,1-2H3,(H2,24,26)
• InChIKey: WFZFZIRTWBYONA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 233.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

The IUPAC name of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 123917740) is 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

What is the SMILES notation for 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

The canonical SMILES for 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCCNCC4)c3)cnc2N)c(F)c1F.Cc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)c(F)c1C.

What is the InChIKey of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

The InChIKey is WFZFZIRTWBYONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N9O.C22H24FN9/c1-34-18-5-4-17(19(23)20(18)24)33-22(29-30-31-33)16-9-13(10-27-21(16)25)14-11-28-32(12-14)15-3-2-7-26-8-6-15;1-13-3-4-19(20(23)14(13)2)32-22(28-29-30-32)18-9-15(10-26-21(18)24)16-11-27-31(12-16)17-5-7-25-8-6-17/h4-5,9-12,15,26H,2-3,6-8H2,1H3,(H2,25,27);3-4,9-12,17,25H,5-8H2,1-2H3,(H2,24,26).

What are the key properties of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 900.98 g/mol, XLogP of 5.62, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2-fluoro-3,4-dimethylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 123917740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).