2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[(2-ethyl-7-methyl-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C56H61F2N15O2S2 — CID 157326216

IUPAC2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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)N4CC(CO)C4)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/C31H35FN8O2S.C25H26FN7S/c1-4-25-30(36(3)31-34-29(27(15-33)43-31)22-5-7-23(32)8-6-22)26-14-24(13-20(2)40(26)35-25)38-11-9-37(10-12-38)18-28(42)39-16-21(17-39)19-41;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/h5-8,13-14,21,41H,4,9-12,16-19H2,1-3H3;5-8,13-14,28H,4,9-12H2,1-3H3
InChIKeyBETDJKLCYVKRNS-UHFFFAOYSA-N
MW1078.34 g/mol
LogP8.20
Rot. Bonds13

About 2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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 157326216) has the molecular formula C56H61F2N15O2S2 and a molecular weight of 1078.34 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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 CID157326216
Molecular FormulaC56H61F2N15O2S2
Molecular Weight1078.34 g/mol
Exact Mass1077.45
IUPAC Name2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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)N4CC(CO)C4)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/C31H35FN8O2S.C25H26FN7S/c1-4-25-30(36(3)31-34-29(27(15-33)43-31)22-5-7-23(32)8-6-22)26-14-24(13-20(2)40(26)35-25)38-11-9-37(10-12-38)18-28(42)39-16-21(17-39)19-41;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/h5-8,13-14,21,41H,4,9-12,16-19H2,1-3H3;5-8,13-14,28H,4,9-12H2,1-3H3
InChIKeyBETDJKLCYVKRNS-UHFFFAOYSA-N
XLogP8.20
TPSA176.73 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.34
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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 157326216) is 2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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)N4CC(CO)C4)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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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 BETDJKLCYVKRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2S.C25H26FN7S/c1-4-25-30(36(3)31-34-29(27(15-33)43-31)22-5-7-23(32)8-6-22)26-14-24(13-20(2)40(26)35-25)38-11-9-37(10-12-38)18-28(42)39-16-21(17-39)19-41;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/h5-8,13-14,21,41H,4,9-12,16-19H2,1-3H3;5-8,13-14,28H,4,9-12H2,1-3H3.
What are the key properties of 2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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 1078.34 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-5-[4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;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 157326216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).