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

C31H31F5N8O2S — CID 153335026

IUPAC2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C(F)(F)F)cc(F)c2nn1CC
InChIInChI=1S/C31H31F5N8O2S/c1-3-42(30-38-27(24(13-37)47-30)18-5-7-19(32)8-6-18)29-22-11-20(12-23(33)28(22)39-44(29)4-2)43-10-9-40(16-25(43)31(34,35)36)17-26(46)41-14-21(45)15-41/h5-8,11-12,21,25,45H,3-4,9-10,14-17H2,1-2H3/t25-/m0/s1
InChIKeyZSPVSFUYNUCGIT-VWLOTQADSA-N
MW674.70 g/mol
LogP4.74
Rot. Bonds8

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

2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 153335026) has the molecular formula C31H31F5N8O2S and a molecular weight of 674.70 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID153335026
Molecular FormulaC31H31F5N8O2S
Molecular Weight674.70 g/mol
Exact Mass674.22
IUPAC Name2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C(F)(F)F)cc(F)c2nn1CC
InChIInChI=1S/C31H31F5N8O2S/c1-3-42(30-38-27(24(13-37)47-30)18-5-7-19(32)8-6-18)29-22-11-20(12-23(33)28(22)39-44(29)4-2)43-10-9-40(16-25(43)31(34,35)36)17-26(46)41-14-21(45)15-41/h5-8,11-12,21,25,45H,3-4,9-10,14-17H2,1-2H3/t25-/m0/s1
InChIKeyZSPVSFUYNUCGIT-VWLOTQADSA-N
XLogP4.74
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.70
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]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-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 153335026) is 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C(F)(F)F)cc(F)c2nn1CC.
What is the InChIKey of 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is ZSPVSFUYNUCGIT-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31F5N8O2S/c1-3-42(30-38-27(24(13-37)47-30)18-5-7-19(32)8-6-18)29-22-11-20(12-23(33)28(22)39-44(29)4-2)43-10-9-40(16-25(43)31(34,35)36)17-26(46)41-14-21(45)15-41/h5-8,11-12,21,25,45H,3-4,9-10,14-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 674.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-ethyl-7-fluoro-5-[(2S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 153335026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).