[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone

C31H36F3N7O2 — CID 69010028

About [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone

[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone (PubChem CID 69010028) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
• PubChem CID: 69010028
• Molecular Formula: C31H36F3N7O2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.29
• IUPAC Name: [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
• SMILES: O=C([C@@H]1CCCN(c2cc(C(F)(F)F)ccn2)C1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1
• InChI: InChI=1S/C31H36F3N7O2/c32-31(33,34)23-8-14-35-27(17-23)40-15-1-3-22(19-40)29(42)41-16-9-25(20-41)39-24-6-10-30(43,11-7-24)26-5-4-21(18-38-26)28-36-12-2-13-37-28/h2,4-5,8,12-14,17-18,22,24-25,39,43H,1,3,6-7,9-11,15-16,19-20H2/t22-,24?,25+,30?/m1/s1
• InChIKey: LWPPBWAVSDEIMY-VOWPVABMSA-N
• XLogP: 4.19
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

The IUPAC name of [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone (CID 69010028) is [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone.

What is the SMILES notation for [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

The canonical SMILES for [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone is O=C([C@@H]1CCCN(c2cc(C(F)(F)F)ccn2)C1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1.

What is the InChIKey of [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

The InChIKey is LWPPBWAVSDEIMY-VOWPVABMSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c32-31(33,34)23-8-14-35-27(17-23)40-15-1-3-22(19-40)29(42)41-16-9-25(20-41)39-24-6-10-30(43,11-7-24)26-5-4-21(18-38-26)28-36-12-2-13-37-28/h2,4-5,8,12-14,17-18,22,24-25,39,43H,1,3,6-7,9-11,15-16,19-20H2/t22-,24?,25+,30?/m1/s1.

What are the key properties of [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?

[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone has a molecular weight of 595.67 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone is sourced from PubChem (CID 69010028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).