2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C54H59F2N15OS2 — CID 161429502

IUPAC2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCN(CC(=O)N(C)C)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCNCC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H33FN8OS.C25H26FN7S/c1-6-23-28(35(5)29-32-27(25(17-31)40-29)20-7-9-21(30)10-8-20)24-16-22(15-19(2)38(24)33-23)37-13-11-36(12-14-37)18-26(39)34(3)4;1-4-20-24(21-14-19(13-16(2)33(21)30-20)32-11-9-28-10-12-32)31(3)25-29-23(22(15-27)34-25)17-5-7-18(26)8-6-17/h7-10,15-16H,6,11-14,18H2,1-5H3;5-8,13-14,28H,4,9-12H2,1-3H3
InChIKeyVXUZWOHWIWZSAN-UHFFFAOYSA-N
MW1036.30 g/mol
LogP8.83
Rot. Bonds12

About 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 161429502) has the molecular formula C54H59F2N15OS2 and a molecular weight of 1036.30 g/mol. Its IUPAC name is 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID161429502
Molecular FormulaC54H59F2N15OS2
Molecular Weight1036.30 g/mol
Exact Mass1035.44
IUPAC Name2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCN(CC(=O)N(C)C)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCNCC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C29H33FN8OS.C25H26FN7S/c1-6-23-28(35(5)29-32-27(25(17-31)40-29)20-7-9-21(30)10-8-20)24-16-22(15-19(2)38(24)33-23)37-13-11-36(12-14-37)18-26(39)34(3)4;1-4-20-24(21-14-19(13-16(2)33(21)30-20)32-11-9-28-10-12-32)31(3)25-29-23(22(15-27)34-25)17-5-7-18(26)8-6-17/h7-10,15-16H,6,11-14,18H2,1-5H3;5-8,13-14,28H,4,9-12H2,1-3H3
InChIKeyVXUZWOHWIWZSAN-UHFFFAOYSA-N
XLogP8.83
TPSA156.50 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.30
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 161429502) is 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CCN(CC(=O)N(C)C)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nn2c(C)cc(N3CCNCC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is VXUZWOHWIWZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8OS.C25H26FN7S/c1-6-23-28(35(5)29-32-27(25(17-31)40-29)20-7-9-21(30)10-8-20)24-16-22(15-19(2)38(24)33-23)37-13-11-36(12-14-37)18-26(39)34(3)4;1-4-20-24(21-14-19(13-16(2)33(21)30-20)32-11-9-28-10-12-32)31(3)25-29-23(22(15-27)34-25)17-5-7-18(26)8-6-17/h7-10,15-16H,6,11-14,18H2,1-5H3;5-8,13-14,28H,4,9-12H2,1-3H3.
What are the key properties of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 1036.30 g/mol, XLogP of 8.83, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]-N,N-dimethylacetamide;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 161429502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).