N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
C91H95F8N31O6S — CID 158620277
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
SMILESCNCCCOc1ccc(-n2nnnc2-c2cc(-c3cccc(NC(C)=O)c3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cccc(OC)c3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3ccsc3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cnn(CCC(C)C)c3)cnc2N)c(F)c1F
InChIInChI=1S/C24H29F2N9O.C24H24F2N8O2.C23H23F2N7O2.C20H19F2N7OS/c1-15(2)7-9-34-14-17(13-30-34)16-11-18(23(27)29-12-16)24-31-32-33-35(24)19-5-6-20(22(26)21(19)25)36-10-4-8-28-3;1-14(35)30-17-6-3-5-15(11-17)16-12-18(23(27)29-13-16)24-31-32-33-34(24)19-7-8-20(22(26)21(19)25)36-10-4-9-28-2;1-27-9-4-10-34-19-8-7-18(20(24)21(19)25)32-23(29-30-31-32)17-12-15(13-28-22(17)26)14-5-3-6-16(11-14)33-2;1-24-6-2-7-30-16-4-3-15(17(21)18(16)22)29-20(26-27-28-29)14-9-13(10-25-19(14)23)12-5-8-31-11-12/h5-6,11-15,28H,4,7-10H2,1-3H3,(H2,27,29);3,5-8,11-13,28H,4,9-10H2,1-2H3,(H2,27,29)(H,30,35);3,5-8,11-13,27H,4,9-10H2,1-2H3,(H2,26,28);3-5,8-11,24H,2,6-7H2,1H3,(H2,23,25)
InChIKeyHXXGNFQUJKBOOT-UHFFFAOYSA-N
MW1903.02 g/mol
LogP13.23
Rot. Bonds37
About N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine (PubChem CID 158620277) has the molecular formula C91H95F8N31O6S and a molecular weight of 1903.02 g/mol. Its IUPAC name is N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine.
Molecular Properties
| Compound Name | N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine |
|---|---|
| PubChem CID | 158620277 |
| Molecular Formula | C91H95F8N31O6S |
| Molecular Weight | 1903.02 g/mol |
| Exact Mass | 1901.77 |
| IUPAC Name | N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine |
| SMILES | CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cccc(NC(C)=O)c3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cccc(OC)c3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3ccsc3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cnn(CCC(C)C)c3)cnc2N)c(F)c1F |
| InChI | InChI=1S/C24H29F2N9O.C24H24F2N8O2.C23H23F2N7O2.C20H19F2N7OS/c1-15(2)7-9-34-14-17(13-30-34)16-11-18(23(27)29-12-16)24-31-32-33-35(24)19-5-6-20(22(26)21(19)25)36-10-4-8-28-3;1-14(35)30-17-6-3-5-15(11-17)16-12-18(23(27)29-13-16)24-31-32-33-34(24)19-7-8-20(22(26)21(19)25)36-10-4-9-28-2;1-27-9-4-10-34-19-8-7-18(20(24)21(19)25)32-23(29-30-31-32)17-12-15(13-28-22(17)26)14-5-3-6-16(11-14)33-2;1-24-6-2-7-30-16-4-3-15(17(21)18(16)22)29-20(26-27-28-29)14-9-13(10-25-19(14)23)12-5-8-31-11-12/h5-6,11-15,28H,4,7-10H2,1-3H3,(H2,27,29);3,5-8,11-13,28H,4,9-10H2,1-2H3,(H2,27,29)(H,30,35);3,5-8,11-13,27H,4,9-10H2,1-2H3,(H2,26,28);3-5,8-11,24H,2,6-7H2,1H3,(H2,23,25) |
| InChIKey | HXXGNFQUJKBOOT-UHFFFAOYSA-N |
| XLogP | 13.23 |
| TPSA | 471.23 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1903.02 |
| LogP ≤ 5 | 13.23 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The IUPAC name of N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine (CID 158620277) is N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine.
What is the SMILES notation for N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The canonical SMILES for N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine is CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cccc(NC(C)=O)c3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cccc(OC)c3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3ccsc3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3cnn(CCC(C)C)c3)cnc2N)c(F)c1F.
What is the InChIKey of N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The InChIKey is HXXGNFQUJKBOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N9O.C24H24F2N8O2.C23H23F2N7O2.C20H19F2N7OS/c1-15(2)7-9-34-14-17(13-30-34)16-11-18(23(27)29-12-16)24-31-32-33-35(24)19-5-6-20(22(26)21(19)25)36-10-4-8-28-3;1-14(35)30-17-6-3-5-15(11-17)16-12-18(23(27)29-13-16)24-31-32-33-34(24)19-7-8-20(22(26)21(19)25)36-10-4-9-28-2;1-27-9-4-10-34-19-8-7-18(20(24)21(19)25)32-23(29-30-31-32)17-12-15(13-28-22(17)26)14-5-3-6-16(11-14)33-2;1-24-6-2-7-30-16-4-3-15(17(21)18(16)22)29-20(26-27-28-29)14-9-13(10-25-19(14)23)12-5-8-31-11-12/h5-6,11-15,28H,4,7-10H2,1-3H3,(H2,27,29);3,5-8,11-13,28H,4,9-10H2,1-2H3,(H2,27,29)(H,30,35);3,5-8,11-13,27H,4,9-10H2,1-2H3,(H2,26,28);3-5,8-11,24H,2,6-7H2,1H3,(H2,23,25).
What are the key properties of N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine has a molecular weight of 1903.02 g/mol, XLogP of 13.23, 37 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-3-pyridinyl]phenyl]acetamide;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-(3-methoxyphenyl)pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine is sourced from PubChem (CID 158620277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158620277 — identifiers, structure, computed properties (public domain)
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