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

C26H29F3N6O3S — CID 146890851

IUPACN-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(N[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1
InChIInChI=1S/C26H29F3N6O3S/c27-26(28,29)38-20-5-3-4-18(14-20)19-6-8-22(23(15-19)35-12-1-2-13-35)33-24-9-7-21(16-31-24)39(36,37)34-25-10-11-30-17-32-25/h3-5,7,9-11,14,16-17,19,22-23H,1-2,6,8,12-13,15H2,(H,31,33)(H,30,32,34)/t19-,22-,23-/m0/s1
InChIKeySZOAHGGOZGLGNA-VJBMBRPKSA-N
MW562.62 g/mol
LogP4.78
Rot. Bonds8

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

N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide (PubChem CID 146890851) has the molecular formula C26H29F3N6O3S and a molecular weight of 562.62 g/mol. Its IUPAC name is N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide
PubChem CID146890851
Molecular FormulaC26H29F3N6O3S
Molecular Weight562.62 g/mol
Exact Mass562.20
IUPAC NameN-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(N[C@H]2CC[C@H](c3cccc(OC(F)(F)F)c3)C[C@@H]2N2CCCC2)nc1
InChIInChI=1S/C26H29F3N6O3S/c27-26(28,29)38-20-5-3-4-18(14-20)19-6-8-22(23(15-19)35-12-1-2-13-35)33-24-9-7-21(16-31-24)39(36,37)34-25-10-11-30-17-32-25/h3-5,7,9-11,14,16-17,19,22-23H,1-2,6,8,12-13,15H2,(H,31,33)(H,30,32,34)/t19-,22-,23-/m0/s1
InChIKeySZOAHGGOZGLGNA-VJBMBRPKSA-N
XLogP4.78
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
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]oxypyridine-3-sulfonamide
CID 151466376
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
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
[5-(pyrimidin-4-ylsulfamoyl)-2-[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-4-pyridinyl] formate
CID 153367507
N-pyrimidin-4-yl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide
CID 59465873
6-[2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-5-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 162454353
5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide
CID 149203880
5-methyl-1H-pyridin-2-one;4-methylpyrimidine;molecular hydrogen;1-[(1R,3S)-3-[3-(trifluoromethoxy)phenyl]cyclohexyl]pyrrolidine
CID 153367432
6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 153367483
4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429696
N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)anilino]propanoyl]piperazin-1-yl]benzenesulfonamide
CID 24872485

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]amino]pyridine-3-sulfonamide?
The IUPAC name of N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide (CID 146890851) is N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-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]amino]pyridine-3-sulfonamide?
The canonical SMILES for N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc(N[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]amino]pyridine-3-sulfonamide?
The InChIKey is SZOAHGGOZGLGNA-VJBMBRPKSA-N. The full InChI is InChI=1S/C26H29F3N6O3S/c27-26(28,29)38-20-5-3-4-18(14-20)19-6-8-22(23(15-19)35-12-1-2-13-35)33-24-9-7-21(16-31-24)39(36,37)34-25-10-11-30-17-32-25/h3-5,7,9-11,14,16-17,19,22-23H,1-2,6,8,12-13,15H2,(H,31,33)(H,30,32,34)/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]amino]pyridine-3-sulfonamide?
N-pyrimidin-4-yl-6-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]pyridine-3-sulfonamide has a molecular weight of 562.62 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 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]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 146890851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).