4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile

C30H31F3N8O2S — CID 150111397

IUPAC4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)c(F)c2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C30H31F3N8O2S/c1-3-40(30-35-27(25(14-34)44-30)18-5-6-22(31)23(32)11-18)29-21-12-19(13-24(33)28(21)36-41(29)4-2)38-9-7-37(8-10-38)17-26(43)39-15-20(42)16-39/h5-6,11-13,20,42H,3-4,7-10,15-17H2,1-2H3
InChIKeyDXIFWDKZASCEEQ-UHFFFAOYSA-N
MW624.69 g/mol
LogP3.95
Rot. Bonds8

About 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile

4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 150111397) has the molecular formula C30H31F3N8O2S and a molecular weight of 624.69 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID150111397
Molecular FormulaC30H31F3N8O2S
Molecular Weight624.69 g/mol
Exact Mass624.22
IUPAC Name4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)c(F)c2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC
InChIInChI=1S/C30H31F3N8O2S/c1-3-40(30-35-27(25(14-34)44-30)18-5-6-22(31)23(32)11-18)29-21-12-19(13-24(33)28(21)36-41(29)4-2)38-9-7-37(8-10-38)17-26(43)39-15-20(42)16-39/h5-6,11-13,20,42H,3-4,7-10,15-17H2,1-2H3
InChIKeyDXIFWDKZASCEEQ-UHFFFAOYSA-N
XLogP3.95
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-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 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile (CID 150111397) is 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)c(F)c2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nn1CC.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is DXIFWDKZASCEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O2S/c1-3-40(30-35-27(25(14-34)44-30)18-5-6-22(31)23(32)11-18)29-21-12-19(13-24(33)28(21)36-41(29)4-2)38-9-7-37(8-10-38)17-26(43)39-15-20(42)16-39/h5-6,11-13,20,42H,3-4,7-10,15-17H2,1-2H3.
What are the key properties of 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile?
4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 624.69 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[ethyl-[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]indazol-3-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 150111397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).