3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine

C117H133F10N41O5S2 — CID 158633827

About 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine

3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine (PubChem CID 158633827) has the molecular formula C117H133F10N41O5S2 and a molecular weight of 2447.75 g/mol. Its IUPAC name is 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine
• PubChem CID: 158633827
• Molecular Formula: C117H133F10N41O5S2
• Molecular Weight: 2447.75 g/mol
• Exact Mass: 2446.07
• IUPAC Name: 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine
• SMILES: CC(C)CCn1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCCN(C)C)c(F)c3F)c2)cn1.CN(C)CCCCOc1ccc(-n2nnnc2-c2cc(-c3cccs3)cnc2N)c(F)c1F.CNC1CCC(Oc2ccc(-n3nnnc3-c3cc(-c4cnn(C)c4)cnc3N)c(F)c2F)CC1.CNCCCCOc1ccc(-n2nnnc2-c2cc(-c3cccs3)cnc2N)c(F)c1F.CNCCCCOc1ccc(-n2nnnc2-c2cc(-c3cnn(CCC(C)C)c3)cnc2N)c(F)c1F
• InChI: InChI=1S/C26H33F2N9O.C25H31F2N9O.C23H25F2N9O.C22H23F2N7OS.C21H21F2N7OS/c1-17(2)9-11-36-16-19(15-31-36)18-13-20(25(29)30-14-18)26-32-33-34-37(26)21-7-8-22(24(28)23(21)27)38-12-6-5-10-35(3)4;1-16(2)8-10-35-15-18(14-31-35)17-12-19(24(28)30-13-17)25-32-33-34-36(25)20-6-7-21(23(27)22(20)26)37-11-5-4-9-29-3;1-27-15-3-5-16(6-4-15)35-19-8-7-18(20(24)21(19)25)34-23(30-31-32-34)17-9-13(10-28-22(17)26)14-11-29-33(2)12-14;1-30(2)9-3-4-10-32-17-8-7-16(19(23)20(17)24)31-22(27-28-29-31)15-12-14(13-26-21(15)25)18-6-5-11-33-18;1-25-8-2-3-9-31-16-7-6-15(18(22)19(16)23)30-21(27-28-29-30)14-11-13(12-26-20(14)24)17-5-4-10-32-17/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,29,30);6-7,12-16,29H,4-5,8-11H2,1-3H3,(H2,28,30);7-12,15-16,27H,3-6H2,1-2H3,(H2,26,28);5-8,11-13H,3-4,9-10H2,1-2H3,(H2,25,26);4-7,10-12,25H,2-3,8-9H2,1H3,(H2,24,26)
• InChIKey: HZNBEQQMPSPHRJ-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 554.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 48
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.75
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?

The IUPAC name of 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine (CID 158633827) is 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine.

What is the SMILES notation for 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?

The canonical SMILES for 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine is CC(C)CCn1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCCN(C)C)c(F)c3F)c2)cn1.CN(C)CCCCOc1ccc(-n2nnnc2-c2cc(-c3cccs3)cnc2N)c(F)c1F.CNC1CCC(Oc2ccc(-n3nnnc3-c3cc(-c4cnn(C)c4)cnc3N)c(F)c2F)CC1.CNCCCCOc1ccc(-n2nnnc2-c2cc(-c3cccs3)cnc2N)c(F)c1F.CNCCCCOc1ccc(-n2nnnc2-c2cc(-c3cnn(CCC(C)C)c3)cnc2N)c(F)c1F.

What is the InChIKey of 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?

The InChIKey is HZNBEQQMPSPHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N9O.C25H31F2N9O.C23H25F2N9O.C22H23F2N7OS.C21H21F2N7OS/c1-17(2)9-11-36-16-19(15-31-36)18-13-20(25(29)30-14-18)26-32-33-34-37(26)21-7-8-22(24(28)23(21)27)38-12-6-5-10-35(3)4;1-16(2)8-10-35-15-18(14-31-35)17-12-19(24(28)30-13-17)25-32-33-34-36(25)20-6-7-21(23(27)22(20)26)37-11-5-4-9-29-3;1-27-15-3-5-16(6-4-15)35-19-8-7-18(20(24)21(19)25)34-23(30-31-32-34)17-9-13(10-28-22(17)26)14-11-29-33(2)12-14;1-30(2)9-3-4-10-32-17-8-7-16(19(23)20(17)24)31-22(27-28-29-31)15-12-14(13-26-21(15)25)18-6-5-11-33-18;1-25-8-2-3-9-31-16-7-6-15(18(22)19(16)23)30-21(27-28-29-30)14-11-13(12-26-20(14)24)17-5-4-10-32-17/h7-8,13-17H,5-6,9-12H2,1-4H3,(H2,29,30);6-7,12-16,29H,4-5,8-11H2,1-3H3,(H2,28,30);7-12,15-16,27H,3-6H2,1-2H3,(H2,26,28);5-8,11-13H,3-4,9-10H2,1-2H3,(H2,25,26);4-7,10-12,25H,2-3,8-9H2,1H3,(H2,24,26).

What are the key properties of 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine?

3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine has a molecular weight of 2447.75 g/mol, XLogP of 18.71, 48 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)butoxy]phenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine;3-[1-[2,3-difluoro-4-[4-(methylamino)cyclohexyl]oxyphenyl]tetrazol-5-yl]-5-(1-methylpyrazol-4-yl)pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[4-(dimethylamino)butoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-2-ylpyridin-2-amine is sourced from PubChem (CID 158633827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).