4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid

C29H30ClF4N3O6S — CID 159316018

IUPAC4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid
SMILESO=CO.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C28H28ClF4N3O4S.CH2O2/c29-22-14-27(41(37,38)16-20-8-9-34-17-35-20)23(30)15-26(22)39-25-7-6-19(13-24(25)36-10-1-2-11-36)18-4-3-5-21(12-18)40-28(31,32)33;2-1-3/h3-5,8-9,12,14-15,17,19,24-25H,1-2,6-7,10-11,13,16H2;1H,(H,2,3)/t19-,24-,25-;/m0./s1
InChIKeyLDDJAWFYSHGKSI-DYBYNNSMSA-N
MW660.09 g/mol
LogP6.02
Rot. Bonds8

About 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid

4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid (PubChem CID 159316018) has the molecular formula C29H30ClF4N3O6S and a molecular weight of 660.09 g/mol. Its IUPAC name is 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid.

Molecular Properties

Compound Name4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid
PubChem CID159316018
Molecular FormulaC29H30ClF4N3O6S
Molecular Weight660.09 g/mol
Exact Mass659.15
IUPAC Name4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid
SMILESO=CO.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C28H28ClF4N3O4S.CH2O2/c29-22-14-27(41(37,38)16-20-8-9-34-17-35-20)23(30)15-26(22)39-25-7-6-19(13-24(25)36-10-1-2-11-36)18-4-3-5-21(12-18)40-28(31,32)33;2-1-3/h3-5,8-9,12,14-15,17,19,24-25H,1-2,6-7,10-11,13,16H2;1H,(H,2,3)/t19-,24-,25-;/m0./s1
InChIKeyLDDJAWFYSHGKSI-DYBYNNSMSA-N
XLogP6.02
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.09
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-(2,5-dichlorophenyl)-N,N-dimethylcyclohexan-1-amine;(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-N-methyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine
CID 163877858
N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide
CID 151466376
N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide
CID 146890851
2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]aniline
CID 157321017
(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;formic acid
CID 159363256
(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 153367461
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433750
sulfamoyl 6-[pyrimidin-4-yl-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-2-carboxylate
CID 153367533
(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 161426541
[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate
CID 153367507
[(1S,2S,5S)-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyrimidin-4-ylsulfamoyl]-5-fluorophenoxy]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-(1-methylazetidin-3-yl)carbamic acid
CID 139433589
5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine
CID 153367432

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid?
The IUPAC name of 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid (CID 159316018) is 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid.
What is the SMILES notation for 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid?
The canonical SMILES for 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid is O=CO.O=S(=O)(Cc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid?
The InChIKey is LDDJAWFYSHGKSI-DYBYNNSMSA-N. The full InChI is InChI=1S/C28H28ClF4N3O4S.CH2O2/c29-22-14-27(41(37,38)16-20-8-9-34-17-35-20)23(30)15-26(22)39-25-7-6-19(13-24(25)36-10-1-2-11-36)18-4-3-5-21(12-18)40-28(31,32)33;2-1-3/h3-5,8-9,12,14-15,17,19,24-25H,1-2,6-7,10-11,13,16H2;1H,(H,2,3)/t19-,24-,25-;/m0./s1.
What are the key properties of 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid?
4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid has a molecular weight of 660.09 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-fluoro-4-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxyphenyl]sulfonylmethyl]pyrimidine;formic acid is sourced from PubChem (CID 159316018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).