3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C85H83F5N30O4S3 — CID 159807094

About 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 159807094) has the molecular formula C85H83F5N30O4S3 and a molecular weight of 1780.00 g/mol. Its IUPAC name is 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
• PubChem CID: 159807094
• Molecular Formula: C85H83F5N30O4S3
• Molecular Weight: 1780.00 g/mol
• Exact Mass: 1778.63
• IUPAC Name: 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
• SMILES: COc1c(F)cc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)cc1F.COc1cc(F)c(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1.COc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)cc1F.COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)cc1C
• InChI: InChI=1S/C22H25N9O.2C21H19F2N7OS.C21H20FN7OS/c1-14-9-18(3-4-20(14)32-2)31-22(27-28-29-31)19-10-15(11-25-21(19)23)16-12-26-30(13-16)17-5-7-24-8-6-17;1-31-13-8-15(22)19(16(23)9-13)30-21(27-28-29-30)14-6-12(10-26-20(14)24)18-7-11-2-4-25-5-3-17(11)32-18;1-31-19-15(22)8-13(9-16(19)23)30-21(27-28-29-30)14-6-12(10-26-20(14)24)18-7-11-2-4-25-5-3-17(11)32-18;1-30-17-3-2-14(10-16(17)22)29-21(26-27-28-29)15-8-13(11-25-20(15)23)19-9-12-4-6-24-7-5-18(12)31-19/h3-4,9-13,17,24H,5-8H2,1-2H3,(H2,23,25);2*6-10,25H,2-5H2,1H3,(H2,24,26);2-3,8-11,24H,4-7H2,1H3,(H2,23,25)
• InChIKey: NKNQPJKXIKJENV-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 432.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.00
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 159807094) is 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

What is the SMILES notation for 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is COc1c(F)cc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)cc1F.COc1cc(F)c(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1.COc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)cc1F.COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)cc1C.

What is the InChIKey of 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

The InChIKey is NKNQPJKXIKJENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O.2C21H19F2N7OS.C21H20FN7OS/c1-14-9-18(3-4-20(14)32-2)31-22(27-28-29-31)19-10-15(11-25-21(19)23)16-12-26-30(13-16)17-5-7-24-8-6-17;1-31-13-8-15(22)19(16(23)9-13)30-21(27-28-29-30)14-6-12(10-26-20(14)24)18-7-11-2-4-25-5-3-17(11)32-18;1-31-19-15(22)8-13(9-16(19)23)30-21(27-28-29-30)14-6-12(10-26-20(14)24)18-7-11-2-4-25-5-3-17(11)32-18;1-30-17-3-2-14(10-16(17)22)29-21(26-27-28-29)15-8-13(11-25-20(15)23)19-9-12-4-6-24-7-5-18(12)31-19/h3-4,9-13,17,24H,5-8H2,1-2H3,(H2,23,25);2*6-10,25H,2-5H2,1H3,(H2,24,26);2-3,8-11,24H,4-7H2,1H3,(H2,23,25).

What are the key properties of 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?

3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 1780.00 g/mol, XLogP of 11.30, 17 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3,5-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine;3-[1-(4-methoxy-3-methylphenyl)tetrazol-5-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 159807094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).