[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone

C23H22F3N5O2S — CID 118092745

IUPAC[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)N3CCCS(=O)CC3)nc2)c1
InChIInChI=1S/C23H22F3N5O2S/c1-15-11-17(13-18(12-15)29-22-27-6-5-20(30-22)23(24,25)26)16-3-4-19(28-14-16)21(32)31-7-2-9-34(33)10-8-31/h3-6,11-14H,2,7-10H2,1H3,(H,27,29,30)
InChIKeyUITAZXNMCADWFK-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.20
Rot. Bonds4

About [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone (PubChem CID 118092745) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone
PubChem CID118092745
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)N3CCCS(=O)CC3)nc2)c1
InChIInChI=1S/C23H22F3N5O2S/c1-15-11-17(13-18(12-15)29-22-27-6-5-20(30-22)23(24,25)26)16-3-4-19(28-14-16)21(32)31-7-2-9-34(33)10-8-31/h3-6,11-14H,2,7-10H2,1H3,(H,27,29,30)
InChIKeyUITAZXNMCADWFK-UHFFFAOYSA-N
XLogP4.20
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-(1-oxo-1,4-thiazepan-4-yl)methanone
CID 67430440
(3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
CID 118093062
6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
CID 118092727
N-ethyl-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092667
(2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 118092960
1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]piperazin-2-one
CID 118092816
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol
CID 118092822
N-methyl-N-[2-(methylamino)-2-oxoethyl]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092884
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide
CID 118092890
3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 118093068
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033

Frequently Asked Questions

What is the IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone (CID 118092745) is [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)N3CCCS(=O)CC3)nc2)c1.
What is the InChIKey of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is UITAZXNMCADWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-15-11-17(13-18(12-15)29-22-27-6-5-20(30-22)23(24,25)26)16-3-4-19(28-14-16)21(32)31-7-2-9-34(33)10-8-31/h3-6,11-14H,2,7-10H2,1H3,(H,27,29,30).
What are the key properties of [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone?
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 489.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 118092745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).