[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone

C30H30F3N7O2 — CID 159625715

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

[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone (PubChem CID 159625715) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
• PubChem CID: 159625715
• Molecular Formula: C30H30F3N7O2
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.24
• IUPAC Name: [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
• SMILES: O=C(c1cn(-c2cc(C(F)(F)F)ccn2)cn1)N1CC[C@H](CC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1
• InChI: InChI=1S/C30H30F3N7O2/c31-30(32,33)23-6-12-34-26(15-23)40-18-24(38-19-40)28(41)39-13-7-21(17-39)14-20-4-8-29(42,9-5-20)25-3-2-22(16-37-25)27-35-10-1-11-36-27/h1-3,6,10-12,15-16,18-21,42H,4-5,7-9,13-14,17H2/t20?,21-,29?/m1/s1
• InChIKey: MOLPYMXPTUMRLG-UQWNPISZSA-N
• XLogP: 5.07
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone?

The IUPAC name of [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone (CID 159625715) is [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone.

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

The canonical SMILES for [(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone is O=C(c1cn(-c2cc(C(F)(F)F)ccn2)cn1)N1CC[C@H](CC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1.

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

The InChIKey is MOLPYMXPTUMRLG-UQWNPISZSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c31-30(32,33)23-6-12-34-26(15-23)40-18-24(38-19-40)28(41)39-13-7-21(17-39)14-20-4-8-29(42,9-5-20)25-3-2-22(16-37-25)27-35-10-1-11-36-27/h1-3,6,10-12,15-16,18-21,42H,4-5,7-9,13-14,17H2/t20?,21-,29?/m1/s1.

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

[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone has a molecular weight of 577.61 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 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]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone is sourced from PubChem (CID 159625715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).