bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine

C114H115F10N41O5S2 — CID 159035846

About bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine

bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (PubChem CID 159035846) has the molecular formula C114H115F10N41O5S2 and a molecular weight of 2393.57 g/mol. Its IUPAC name is bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
• PubChem CID: 159035846
• Molecular Formula: C114H115F10N41O5S2
• Molecular Weight: 2393.57 g/mol
• Exact Mass: 2391.93
• IUPAC Name: bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine
• SMILES: CCC1Cc2sc(-c3cnc(N)c(-c4nnnn4-c4ccc(OC)c(F)c4F)c3)cc2CCN1.COc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cn(C4CCNCC4)nc3C)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CC5CCC(C4)NC5)c3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CC5CCC(C4)NC5)c3)cnc2N)c(F)c1F
• InChI: InChI=1S/2C24H25F2N9O.C23H23F2N7OS.C22H23F2N9O.C21H19F2N7OS/c2*1-36-20-5-4-19(21(25)22(20)26)35-24(31-32-33-35)18-7-14(10-29-23(18)27)15-11-30-34(12-15)17-6-13-2-3-16(8-17)28-9-13;1-3-14-10-19-12(6-7-27-14)9-18(34-19)13-8-15(22(26)28-11-13)23-29-30-31-32(23)16-4-5-17(33-2)21(25)20(16)24;1-12-16(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;1-31-15-3-2-14(18(22)19(15)23)30-21(27-28-29-30)13-8-12(10-26-20(13)24)17-9-11-4-6-25-7-5-16(11)32-17/h2*4-5,7,10-13,16-17,28H,2-3,6,8-9H2,1H3,(H2,27,29);4-5,8-9,11,14,27H,3,6-7,10H2,1-2H3,(H2,26,28);3-4,9-11,14,26H,5-8H2,1-2H3,(H2,25,27);2-3,8-10,25H,4-7H2,1H3,(H2,24,26)
• InChIKey: JVLHMTGSTHBINF-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 572.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 48
• Rotatable Bonds: 24
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2393.57
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?

The IUPAC name of bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine (CID 159035846) is bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine.

What is the SMILES notation for bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?

The canonical SMILES for bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is CCC1Cc2sc(-c3cnc(N)c(-c4nnnn4-c4ccc(OC)c(F)c4F)c3)cc2CCN1.COc1ccc(-n2nnnc2-c2cc(-c3cc4c(s3)CCNCC4)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cn(C4CCNCC4)nc3C)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CC5CCC(C4)NC5)c3)cnc2N)c(F)c1F.COc1ccc(-n2nnnc2-c2cc(-c3cnn(C4CC5CCC(C4)NC5)c3)cnc2N)c(F)c1F.

What is the InChIKey of bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?

The InChIKey is JVLHMTGSTHBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25F2N9O.C23H23F2N7OS.C22H23F2N9O.C21H19F2N7OS/c2*1-36-20-5-4-19(21(25)22(20)26)35-24(31-32-33-35)18-7-14(10-29-23(18)27)15-11-30-34(12-15)17-6-13-2-3-16(8-17)28-9-13;1-3-14-10-19-12(6-7-27-14)9-18(34-19)13-8-15(22(26)28-11-13)23-29-30-31-32(23)16-4-5-17(33-2)21(25)20(16)24;1-12-16(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;1-31-15-3-2-14(18(22)19(15)23)30-21(27-28-29-30)13-8-12(10-26-20(13)24)17-9-11-4-6-25-7-5-16(11)32-17/h2*4-5,7,10-13,16-17,28H,2-3,6,8-9H2,1H3,(H2,27,29);4-5,8-9,11,14,27H,3,6-7,10H2,1-2H3,(H2,26,28);3-4,9-11,14,26H,5-8H2,1-2H3,(H2,25,27);2-3,8-10,25H,4-7H2,1H3,(H2,24,26).

What are the key properties of bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine?

bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine has a molecular weight of 2393.57 g/mol, XLogP of 15.81, 24 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[1-(6-azabicyclo[3.2.2]nonan-3-yl)pyrazol-4-yl]-3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]pyridin-2-amine);3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(7-ethyl-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-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;3-[1-(2,3-difluoro-4-methoxyphenyl)tetrazol-5-yl]-5-(5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepin-2-yl)pyridin-2-amine is sourced from PubChem (CID 159035846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).