trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol

C21H22F3N5O2 — CID 118209001

About trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol

trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol (PubChem CID 118209001) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol
• PubChem CID: 118209001
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C3CCC[C@H](O)[C@H]3O)c2)c1
• InChI: InChI=1S/C21H22F3N5O2/c1-12-7-13(14-10-26-29(11-14)16-3-2-4-17(30)19(16)31)9-15(8-12)27-20-25-6-5-18(28-20)21(22,23)24/h5-11,16-17,19,30-31H,2-4H2,1H3,(H,25,27,28)/t16?,17-,19-/m0/s1
• InChIKey: QSSUFSSAHCXZIK-SJQFFEKCSA-N
• XLogP: 3.86
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol?

The IUPAC name of trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol (CID 118209001) is trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol.

What is the SMILES notation for trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol?

The canonical SMILES for trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C3CCC[C@H](O)[C@H]3O)c2)c1.

What is the InChIKey of trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol?

The InChIKey is QSSUFSSAHCXZIK-SJQFFEKCSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-7-13(14-10-26-29(11-14)16-3-2-4-17(30)19(16)31)9-15(8-12)27-20-25-6-5-18(28-20)21(22,23)24/h5-11,16-17,19,30-31H,2-4H2,1H3,(H,25,27,28)/t16?,17-,19-/m0/s1.

What are the key properties of trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol?

trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol has a molecular weight of 433.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol is sourced from PubChem (CID 118209001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).