ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C29H25F5N6O5S — CID 24996218

IUPACethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=[S@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(OC)n2)c1
InChIInChI=1S/C29H25F5N6O5S/c1-4-45-28(42)40-46(3,43)19-7-5-6-18(14-19)36-26-35-15-20(25(39-26)44-2)16-8-11-23(22(31)12-16)37-27(41)38-24-13-17(29(32,33)34)9-10-21(24)30/h5-15H,4H2,1-3H3,(H,35,36,39)(H2,37,38,41)/t46-/m1/s1
InChIKeyZVUPSYABWYZWBK-YACUFSJGSA-N
MW664.61 g/mol
LogP7.45
Rot. Bonds8

About ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 24996218) has the molecular formula C29H25F5N6O5S and a molecular weight of 664.61 g/mol. Its IUPAC name is ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID24996218
Molecular FormulaC29H25F5N6O5S
Molecular Weight664.61 g/mol
Exact Mass664.15
IUPAC Nameethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=[S@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(OC)n2)c1
InChIInChI=1S/C29H25F5N6O5S/c1-4-45-28(42)40-46(3,43)19-7-5-6-18(14-19)36-26-35-15-20(25(39-26)44-2)16-8-11-23(22(31)12-16)37-27(41)38-24-13-17(29(32,33)34)9-10-21(24)30/h5-15H,4H2,1-3H3,(H,35,36,39)(H2,37,38,41)/t46-/m1/s1
InChIKeyZVUPSYABWYZWBK-YACUFSJGSA-N
XLogP7.45
TPSA143.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.61
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

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Related Compounds

1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143608070
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 123226254
CID 173493785
CID 173493785
1-[2-fluoro-4-[4-(furan-2-ylmethylamino)-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 24992746
1-[4-[2-[3-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-4-(furan-2-ylmethylamino)pyrimidin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 91325571
CID 173493794
CID 173493794
ethyl N-[[3-[[4-(1-hydroxypropan-2-ylamino)-5-[4-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 158099820
ethyl N-[[3-[[5-(4-ethylphenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985727
2,3-dichloro-N-[2-fluoro-4-[4-methoxy-2-[3-(methylsulfonimidoyl)anilino]pyrimidin-5-yl]phenyl]benzenesulfinamide
CID 143608110
ethyl N-[[3-[[5-(4-ethoxyphenyl)-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 58985761
ethyl N-[[3-[[4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 59550866
ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
CID 143490610

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 24996218) is ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=[S@](C)(=O)c1cccc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(OC)n2)c1.
What is the InChIKey of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is ZVUPSYABWYZWBK-YACUFSJGSA-N. The full InChI is InChI=1S/C29H25F5N6O5S/c1-4-45-28(42)40-46(3,43)19-7-5-6-18(14-19)36-26-35-15-20(25(39-26)44-2)16-8-11-23(22(31)12-16)37-27(41)38-24-13-17(29(32,33)34)9-10-21(24)30/h5-15H,4H2,1-3H3,(H,35,36,39)(H2,37,38,41)/t46-/m1/s1.
What are the key properties of ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 664.61 g/mol, XLogP of 7.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methoxypyrimidin-2-yl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 24996218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).