2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H30F2N8O2S — CID 163289198

IUPAC2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILES[2H]C([2H])(C(=O)N1CC(O)C1)N1CCN(c2cc3c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c(CC)nn3cc2F)CC1
InChIInChI=1S/C29H30F2N8O2S/c1-3-22-28(35(2)29-33-27(25(13-32)42-29)18-4-6-19(30)7-5-18)24-12-23(21(31)16-39(24)34-22)37-10-8-36(9-11-37)17-26(41)38-14-20(40)15-38/h4-7,12,16,20,40H,3,8-11,14-15,17H2,1-2H3/i17D2
InChIKeyFUDBVRYOYSBHSM-FBCWWBABSA-N
MW594.69 g/mol
LogP3.26
Rot. Bonds7

About 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163289198) has the molecular formula C29H30F2N8O2S and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID163289198
Molecular FormulaC29H30F2N8O2S
Molecular Weight594.69 g/mol
Exact Mass594.23
IUPAC Name2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILES[2H]C([2H])(C(=O)N1CC(O)C1)N1CCN(c2cc3c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c(CC)nn3cc2F)CC1
InChIInChI=1S/C29H30F2N8O2S/c1-3-22-28(35(2)29-33-27(25(13-32)42-29)18-4-6-19(30)7-5-18)24-12-23(21(31)16-39(24)34-22)37-10-8-36(9-11-37)17-26(41)38-14-20(40)15-38/h4-7,12,16,20,40H,3,8-11,14-15,17H2,1-2H3/i17D2
InChIKeyFUDBVRYOYSBHSM-FBCWWBABSA-N
XLogP3.26
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163289198) is 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is [2H]C([2H])(C(=O)N1CC(O)C1)N1CCN(c2cc3c(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c(CC)nn3cc2F)CC1.
What is the InChIKey of 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is FUDBVRYOYSBHSM-FBCWWBABSA-N. The full InChI is InChI=1S/C29H30F2N8O2S/c1-3-22-28(35(2)29-33-27(25(13-32)42-29)18-4-6-19(30)7-5-18)24-12-23(21(31)16-39(24)34-22)37-10-8-36(9-11-37)17-26(41)38-14-20(40)15-38/h4-7,12,16,20,40H,3,8-11,14-15,17H2,1-2H3/i17D2.
What are the key properties of 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 594.69 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[1,1-dideuterio-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163289198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).