N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide

C26H28F3N5O4S — CID 151466376

IUPACN-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1
InChIInChI=1S/C26H28F3N5O4S/c27-26(28,29)38-20-5-3-4-18(14-20)19-6-8-23(22(15-19)34-12-1-2-13-34)37-25-9-7-21(16-31-25)39(35,36)33-24-10-11-30-17-32-24/h3-5,7,9-11,14,16-17,19,22-23H,1-2,6,8,12-13,15H2,(H,30,32,33)/t19-,22-,23-/m0/s1
InChIKeyPJNSBEPLFUUQGI-VJBMBRPKSA-N
MW563.60 g/mol
LogP4.75
Rot. Bonds8

About N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide

N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide (PubChem CID 151466376) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide
PubChem CID151466376
Molecular FormulaC26H28F3N5O4S
Molecular Weight563.60 g/mol
Exact Mass563.18
IUPAC NameN-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1
InChIInChI=1S/C26H28F3N5O4S/c27-26(28,29)38-20-5-3-4-18(14-20)19-6-8-23(22(15-19)34-12-1-2-13-34)37-25-9-7-21(16-31-25)39(35,36)33-24-10-11-30-17-32-24/h3-5,7,9-11,14,16-17,19,22-23H,1-2,6,8,12-13,15H2,(H,30,32,33)/t19-,22-,23-/m0/s1
InChIKeyPJNSBEPLFUUQGI-VJBMBRPKSA-N
XLogP4.75
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide
CID 146890851
4-[[6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-3-pyridinyl]sulfonylmethyl]pyrimidine
CID 159679675
[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate
CID 153367507
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
6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 153367483
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,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 153367461
6-[2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-5-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 162454353
(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-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide
CID 59465873
5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine
CID 153367432
5-[6-[3-[3-(trifluoromethoxy)phenyl]cyclopentyl]oxy-3-pyridinyl]-1,2-oxazol-3-one
CID 135122218

Frequently Asked Questions

What is the IUPAC name of N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide?
The IUPAC name of N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide (CID 151466376) is N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide.
What is the SMILES notation for N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide?
The canonical SMILES for N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc(O[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1.
What is the InChIKey of N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide?
The InChIKey is PJNSBEPLFUUQGI-VJBMBRPKSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c27-26(28,29)38-20-5-3-4-18(14-20)19-6-8-23(22(15-19)34-12-1-2-13-34)37-25-9-7-21(16-31-25)39(35,36)33-24-10-11-30-17-32-24/h3-5,7,9-11,14,16-17,19,22-23H,1-2,6,8,12-13,15H2,(H,30,32,33)/t19-,22-,23-/m0/s1.
What are the key properties of N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide?
N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide has a molecular weight of 563.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrimidin-4-yl-6-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxypyridine-3-sulfonamide is sourced from PubChem (CID 151466376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).