5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C85H80F8N28O2 — CID 167602621

IUPAC5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC=C(c1cnc2c(ccn2-c2ccc3nc(N)nn3c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3cnc(N)[nH]3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(N)n3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(NC)n3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C22H21F2N7O.C22H21F2N7.C21H19F2N7O.C20H19F2N7/c1-14(30-7-4-22(23,24)5-8-30)16-9-15-3-6-31(20(15)27-12-16)18-10-17(11-26-13-18)19-28-21(25-2)32-29-19;1-14(30-6-3-22(23,24)4-7-30)16-8-15-2-5-31(20(15)27-11-16)18-9-17(10-26-12-18)19-13-28-21(25)29-19;1-13(29-6-3-21(22,23)4-7-29)15-8-14-2-5-30(19(14)26-11-15)17-9-16(10-25-12-17)18-27-20(24)31-28-18;1-13(27-8-5-20(21,22)6-9-27)15-10-14-4-7-28(18(14)24-11-15)16-2-3-17-25-19(23)26-29(17)12-16/h3,6,9-13H,1,4-5,7-8H2,2H3,(H,25,28,29);2,5,8-13H,1,3-4,6-7H2,(H3,25,28,29);2,5,8-12H,1,3-4,6-7H2,(H2,24,27,28);2-4,7,10-12H,1,5-6,8-9H2,(H2,23,26)
InChIKeyJYFFXXZVVPSMED-UHFFFAOYSA-N
MW1677.75 g/mol
LogP15.42
Rot. Bonds16

About 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 167602621) has the molecular formula C85H80F8N28O2 and a molecular weight of 1677.75 g/mol. Its IUPAC name is 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID167602621
Molecular FormulaC85H80F8N28O2
Molecular Weight1677.75 g/mol
Exact Mass1676.69
IUPAC Name5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESC=C(c1cnc2c(ccn2-c2ccc3nc(N)nn3c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3cnc(N)[nH]3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(N)n3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(NC)n3)c2)c1)N1CCC(F)(F)CC1
InChIInChI=1S/C22H21F2N7O.C22H21F2N7.C21H19F2N7O.C20H19F2N7/c1-14(30-7-4-22(23,24)5-8-30)16-9-15-3-6-31(20(15)27-12-16)18-10-17(11-26-13-18)19-28-21(25-2)32-29-19;1-14(30-6-3-22(23,24)4-7-30)16-8-15-2-5-31(20(15)27-11-16)18-9-17(10-26-12-18)19-13-28-21(25)29-19;1-13(29-6-3-21(22,23)4-7-29)15-8-14-2-5-30(19(14)26-11-15)17-9-16(10-25-12-17)18-27-20(24)31-28-18;1-13(27-8-5-20(21,22)6-9-27)15-10-14-4-7-28(18(14)24-11-15)16-2-3-17-25-19(23)26-29(17)12-16/h3,6,9-13H,1,4-5,7-8H2,2H3,(H,25,28,29);2,5,8-13H,1,3-4,6-7H2,(H3,25,28,29);2,5,8-12H,1,3-4,6-7H2,(H2,24,27,28);2-4,7,10-12H,1,5-6,8-9H2,(H2,23,26)
InChIKeyJYFFXXZVVPSMED-UHFFFAOYSA-N
XLogP15.42
TPSA349.71 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001677.75
LogP ≤ 515.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 167602621) is 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is C=C(c1cnc2c(ccn2-c2ccc3nc(N)nn3c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3cnc(N)[nH]3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(N)n3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(NC)n3)c2)c1)N1CCC(F)(F)CC1.
What is the InChIKey of 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is JYFFXXZVVPSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O.C22H21F2N7.C21H19F2N7O.C20H19F2N7/c1-14(30-7-4-22(23,24)5-8-30)16-9-15-3-6-31(20(15)27-12-16)18-10-17(11-26-13-18)19-28-21(25-2)32-29-19;1-14(30-6-3-22(23,24)4-7-30)16-8-15-2-5-31(20(15)27-11-16)18-9-17(10-26-12-18)19-13-28-21(25)29-19;1-13(29-6-3-21(22,23)4-7-29)15-8-14-2-5-30(19(14)26-11-15)17-9-16(10-25-12-17)18-27-20(24)31-28-18;1-13(27-8-5-20(21,22)6-9-27)15-10-14-4-7-28(18(14)24-11-15)16-2-3-17-25-19(23)26-29(17)12-16/h3,6,9-13H,1,4-5,7-8H2,2H3,(H,25,28,29);2,5,8-13H,1,3-4,6-7H2,(H3,25,28,29);2,5,8-12H,1,3-4,6-7H2,(H2,24,27,28);2-4,7,10-12H,1,5-6,8-9H2,(H2,23,26).
What are the key properties of 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 1677.75 g/mol, XLogP of 15.42, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 167602621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).