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

C30H29F5N8O2S — CID 154641372

IUPAC2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)C[C@@H]3C(F)(F)F)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H29F5N8O2S/c1-3-43-28(39(2)29-37-26(23(12-36)46-29)17-4-6-18(31)7-5-17)21-10-19(11-22(32)27(21)38-43)42-9-8-40(15-24(42)30(33,34)35)16-25(45)41-13-20(44)14-41/h4-7,10-11,20,24,44H,3,8-9,13-16H2,1-2H3/t24-/m1/s1
InChIKeyWJUTUWATTRHERW-XMMPIXPASA-N
MW660.67 g/mol
LogP4.35
Rot. Bonds7

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

2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 154641372) has the molecular formula C30H29F5N8O2S and a molecular weight of 660.67 g/mol. Its IUPAC name is 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID154641372
Molecular FormulaC30H29F5N8O2S
Molecular Weight660.67 g/mol
Exact Mass660.21
IUPAC Name2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)C[C@@H]3C(F)(F)F)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H29F5N8O2S/c1-3-43-28(39(2)29-37-26(23(12-36)46-29)17-4-6-18(31)7-5-17)21-10-19(11-22(32)27(21)38-43)42-9-8-40(15-24(42)30(33,34)35)16-25(45)41-13-20(44)14-41/h4-7,10-11,20,24,44H,3,8-9,13-16H2,1-2H3/t24-/m1/s1
InChIKeyWJUTUWATTRHERW-XMMPIXPASA-N
XLogP4.35
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.67
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-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-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 154641372) is 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)C[C@@H]3C(F)(F)F)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is WJUTUWATTRHERW-XMMPIXPASA-N. The full InChI is InChI=1S/C30H29F5N8O2S/c1-3-43-28(39(2)29-37-26(23(12-36)46-29)17-4-6-18(31)7-5-17)21-10-19(11-22(32)27(21)38-43)42-9-8-40(15-24(42)30(33,34)35)16-25(45)41-13-20(44)14-41/h4-7,10-11,20,24,44H,3,8-9,13-16H2,1-2H3/t24-/m1/s1.
What are the key properties of 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 660.67 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-7-fluoro-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(trifluoromethyl)piperazin-1-yl]indazol-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 154641372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).