ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate

C26H25F3N6O3S — CID 129182129

IUPACethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc(C)c3F)C2)cs1
InChIInChI=1S/C26H25F3N6O3S/c1-3-38-26(37)25-34-19(11-39-25)24(36)33-15-6-4-5-14(9-15)32-23-20(29)12(2)31-22(35-23)17-10-30-21-16(17)7-13(27)8-18(21)28/h7-8,10-11,14-15,30H,3-6,9H2,1-2H3,(H,33,36)(H,31,32,35)/t14-,15+/m0/s1
InChIKeyZPHIXABEBKTSQP-LSDHHAIUSA-N
MW558.59 g/mol
LogP5.14
Rot. Bonds7

About ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate (PubChem CID 129182129) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate
PubChem CID129182129
Molecular FormulaC26H25F3N6O3S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Nameethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc(C)c3F)C2)cs1
InChIInChI=1S/C26H25F3N6O3S/c1-3-38-26(37)25-34-19(11-39-25)24(36)33-15-6-4-5-14(9-15)32-23-20(29)12(2)31-22(35-23)17-10-30-21-16(17)7-13(27)8-18(21)28/h7-8,10-11,14-15,30H,3-6,9H2,1-2H3,(H,33,36)(H,31,32,35)/t14-,15+/m0/s1
InChIKeyZPHIXABEBKTSQP-LSDHHAIUSA-N
XLogP5.14
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate (CID 129182129) is ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc(C)c3F)C2)cs1.
What is the InChIKey of ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZPHIXABEBKTSQP-LSDHHAIUSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-3-38-26(37)25-34-19(11-39-25)24(36)33-15-6-4-5-14(9-15)32-23-20(29)12(2)31-22(35-23)17-10-30-21-16(17)7-13(27)8-18(21)28/h7-8,10-11,14-15,30H,3-6,9H2,1-2H3,(H,33,36)(H,31,32,35)/t14-,15+/m0/s1.
What are the key properties of ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate has a molecular weight of 558.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 129182129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).