[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone

C30H33F3N8O — CID 70953590

About [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone

[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 70953590) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 g/mol. Its IUPAC name is [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone
• PubChem CID: 70953590
• Molecular Formula: C30H33F3N8O
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.27
• IUPAC Name: [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone
• SMILES: O=C(C1CCN(c2cc(C(F)(F)F)ncn2)CC1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
• InChI: InChI=1S/C30H33F3N8O/c31-30(32,33)26-16-27(38-19-37-26)40-13-8-21(9-14-40)29(42)41-15-10-24(18-41)39-23-5-2-20(3-6-23)25-7-4-22(17-36-25)28-34-11-1-12-35-28/h1-2,4,7,11-12,16-17,19,21,23-24,39H,3,5-6,8-10,13-15,18H2/t23?,24-/m0/s1
• InChIKey: WUBAYBHPFQFUGA-CGAIIQECSA-N
• XLogP: 4.39
• TPSA: 100.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone?

The IUPAC name of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 70953590) is [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone.

What is the SMILES notation for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone?

The canonical SMILES for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(C(F)(F)F)ncn2)CC1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1.

What is the InChIKey of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone?

The InChIKey is WUBAYBHPFQFUGA-CGAIIQECSA-N. The full InChI is InChI=1S/C30H33F3N8O/c31-30(32,33)26-16-27(38-19-37-26)40-13-8-21(9-14-40)29(42)41-15-10-24(18-41)39-23-5-2-20(3-6-23)25-7-4-22(17-36-25)28-34-11-1-12-35-28/h1-2,4,7,11-12,16-17,19,21,23-24,39H,3,5-6,8-10,13-15,18H2/t23?,24-/m0/s1.

What are the key properties of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone?

[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 578.64 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 70953590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).