2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol

C39H38F6N10O2 — CID 118208560

About 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol

2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol (PubChem CID 118208560) has the molecular formula C39H38F6N10O2 and a molecular weight of 792.79 g/mol. Its IUPAC name is 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol.

Molecular Properties

• Compound Name: 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol
• PubChem CID: 118208560
• Molecular Formula: C39H38F6N10O2
• Molecular Weight: 792.79 g/mol
• Exact Mass: 792.31
• IUPAC Name: 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn([C@H](C)C3([C@@H](C)n4cc(-c5cc(C)cc(Nc6nccc(C(F)(F)F)n6)c5)cn4)CC(O)CCO3)c2)c1
• InChI: InChI=1S/C39H38F6N10O2/c1-22-11-26(15-30(13-22)50-35-46-8-5-33(52-35)38(40,41)42)28-18-48-54(20-28)24(3)37(17-32(56)7-10-57-37)25(4)55-21-29(19-49-55)27-12-23(2)14-31(16-27)51-36-47-9-6-34(53-36)39(43,44)45/h5-6,8-9,11-16,18-21,24-25,32,56H,7,10,17H2,1-4H3,(H,46,50,52)(H,47,51,53)/t24-,25-,32?/m1/s1
• InChIKey: BZXUEDXKXPPPPH-GSVKASDMSA-N
• XLogP: 8.87
• TPSA: 140.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.79
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol?

The IUPAC name of 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol (CID 118208560) is 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol.

What is the SMILES notation for 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol?

The canonical SMILES for 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn([C@H](C)C3([C@@H](C)n4cc(-c5cc(C)cc(Nc6nccc(C(F)(F)F)n6)c5)cn4)CC(O)CCO3)c2)c1.

What is the InChIKey of 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol?

The InChIKey is BZXUEDXKXPPPPH-GSVKASDMSA-N. The full InChI is InChI=1S/C39H38F6N10O2/c1-22-11-26(15-30(13-22)50-35-46-8-5-33(52-35)38(40,41)42)28-18-48-54(20-28)24(3)37(17-32(56)7-10-57-37)25(4)55-21-29(19-49-55)27-12-23(2)14-31(16-27)51-36-47-9-6-34(53-36)39(43,44)45/h5-6,8-9,11-16,18-21,24-25,32,56H,7,10,17H2,1-4H3,(H,46,50,52)(H,47,51,53)/t24-,25-,32?/m1/s1.

What are the key properties of 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol?

2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol has a molecular weight of 792.79 g/mol, XLogP of 8.87, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol is sourced from PubChem (CID 118208560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).