2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H31F4N9O2S — CID 139423693

IUPAC2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H31F4N9O2S/c1-3-43-28(42(17-30(32,33)34)29-37-26(22(13-35)46-29)19-4-6-20(31)7-5-19)27-25(38-43)18(2)12-23(36-27)40-10-8-39(9-11-40)16-24(45)41-14-21(44)15-41/h4-7,12,21,44H,3,8-11,14-17H2,1-2H3
InChIKeyAHVSODSUJVUQJI-UHFFFAOYSA-N
MW657.70 g/mol
LogP3.92
Rot. Bonds8

About 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423693) has the molecular formula C30H31F4N9O2S and a molecular weight of 657.70 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID139423693
Molecular FormulaC30H31F4N9O2S
Molecular Weight657.70 g/mol
Exact Mass657.23
IUPAC Name2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H31F4N9O2S/c1-3-43-28(42(17-30(32,33)34)29-37-26(22(13-35)46-29)19-4-6-20(31)7-5-19)27-25(38-43)18(2)12-23(36-27)40-10-8-39(9-11-40)16-24(45)41-14-21(44)15-41/h4-7,12,21,44H,3,8-11,14-17H2,1-2H3
InChIKeyAHVSODSUJVUQJI-UHFFFAOYSA-N
XLogP3.92
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-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-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423693) is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC(F)(F)F)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is AHVSODSUJVUQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N9O2S/c1-3-43-28(42(17-30(32,33)34)29-37-26(22(13-35)46-29)19-4-6-20(31)7-5-19)27-25(38-43)18(2)12-23(36-27)40-10-8-39(9-11-40)16-24(45)41-14-21(44)15-41/h4-7,12,21,44H,3,8-11,14-17H2,1-2H3.
What are the key properties of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 657.70 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[4,3-b]pyridin-3-yl]-(2,2,2-trifluoroethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).