[(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen

C23H27F4N7O2 — CID 176684480

About [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen

[(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen (PubChem CID 176684480) has the molecular formula C23H27F4N7O2 and a molecular weight of 509.51 g/mol. Its IUPAC name is [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen
• PubChem CID: 176684480
• Molecular Formula: C23H27F4N7O2
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.22
• IUPAC Name: [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen
• SMILES: Cc1c(-c2ncc(F)cn2)c(C(=O)N2C[C@@H](C)O[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)nn1C.[H][H]
• InChI: InChI=1S/C23H25F4N7O2.H2/c1-12-11-34(17(14(3)36-12)10-29-18-6-5-15(7-28-18)23(25,26)27)22(35)20-19(13(2)33(4)32-20)21-30-8-16(24)9-31-21;/h5-9,12,14,17H,10-11H2,1-4H3,(H,28,29);1H/t12-,14+,17-;/m1./s1
• InChIKey: PLQRXQWSYMXPOT-RLIWEYRZSA-N
• XLogP: 3.71
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen?

The IUPAC name of [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen (CID 176684480) is [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen.

What is the SMILES notation for [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen?

The canonical SMILES for [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen is Cc1c(-c2ncc(F)cn2)c(C(=O)N2C[C@@H](C)O[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)nn1C.[H][H].

What is the InChIKey of [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen?

The InChIKey is PLQRXQWSYMXPOT-RLIWEYRZSA-N. The full InChI is InChI=1S/C23H25F4N7O2.H2/c1-12-11-34(17(14(3)36-12)10-29-18-6-5-15(7-28-18)23(25,26)27)22(35)20-19(13(2)33(4)32-20)21-30-8-16(24)9-31-21;/h5-9,12,14,17H,10-11H2,1-4H3,(H,28,29);1H/t12-,14+,17-;/m1./s1.

What are the key properties of [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen?

[(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen has a molecular weight of 509.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6R)-2,6-dimethyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone;molecular hydrogen is sourced from PubChem (CID 176684480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).