6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide

C26H30F3N5O3S — CID 150893182

IUPAC6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCc1ccc(C(F)(F)F)cc1[C@H]1CC[C@H](Oc2ccc(S(=O)(=O)Nc3ccncn3)c(C)n2)[C@@H](N(C)C)C1
InChIInChI=1S/C26H30F3N5O3S/c1-16-5-7-19(26(27,28)29)14-20(16)18-6-8-22(21(13-18)34(3)4)37-25-10-9-23(17(2)32-25)38(35,36)33-24-11-12-30-15-31-24/h5,7,9-12,14-15,18,21-22H,6,8,13H2,1-4H3,(H,30,31,33)/t18-,21-,22-/m0/s1
InChIKeyKYLFLPIZQUTCRD-NYVOZVTQSA-N
MW549.62 g/mol
LogP4.95
Rot. Bonds7

About 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide

6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 150893182) has the molecular formula C26H30F3N5O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
PubChem CID150893182
Molecular FormulaC26H30F3N5O3S
Molecular Weight549.62 g/mol
Exact Mass549.20
IUPAC Name6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCc1ccc(C(F)(F)F)cc1[C@H]1CC[C@H](Oc2ccc(S(=O)(=O)Nc3ccncn3)c(C)n2)[C@@H](N(C)C)C1
InChIInChI=1S/C26H30F3N5O3S/c1-16-5-7-19(26(27,28)29)14-20(16)18-6-8-22(21(13-18)34(3)4)37-25-10-9-23(17(2)32-25)38(35,36)33-24-11-12-30-15-31-24/h5,7,9-12,14-15,18,21-22H,6,8,13H2,1-4H3,(H,30,31,33)/t18-,21-,22-/m0/s1
InChIKeyKYLFLPIZQUTCRD-NYVOZVTQSA-N
XLogP4.95
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10239869, Example 202
CID 126649766
US10239869, Example 196
CID 126668525
US10239869, Example 40
CID 126668889
US10239869, Example 194
CID 135193625
2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 25160012
US10239869, Example 203
CID 126650543
US10239869, Example 36
CID 126668696
US10239869, Example 204
CID 126668725
US10239869, Example 198
CID 126668927
US10239869, Example 121
CID 135193620
US10239869, Example 38
CID 135196618
3-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139410430

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The IUPAC name of 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 150893182) is 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide is Cc1ccc(C(F)(F)F)cc1[C@H]1CC[C@H](Oc2ccc(S(=O)(=O)Nc3ccncn3)c(C)n2)[C@@H](N(C)C)C1.
What is the InChIKey of 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The InChIKey is KYLFLPIZQUTCRD-NYVOZVTQSA-N. The full InChI is InChI=1S/C26H30F3N5O3S/c1-16-5-7-19(26(27,28)29)14-20(16)18-6-8-22(21(13-18)34(3)4)37-25-10-9-23(17(2)32-25)38(35,36)33-24-11-12-30-15-31-24/h5,7,9-12,14-15,18,21-22H,6,8,13H2,1-4H3,(H,30,31,33)/t18-,21-,22-/m0/s1.
What are the key properties of 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide?
6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 549.62 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S,4S)-2-(dimethylamino)-4-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]oxy-2-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 150893182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).