2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid

C30H30F3N5O4 — CID 71229368

About 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid

2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid (PubChem CID 71229368) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid
• PubChem CID: 71229368
• Molecular Formula: C30H30F3N5O4
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ncccc4CC(=O)O)n3)cc2)C1
• InChI: InChI=1S/C30H30F3N5O4/c1-29(2,3)42-28(41)38-15-5-7-21(18-38)19-8-10-22(11-9-19)36-27-35-17-23(30(31,32)33)25(37-27)13-12-24-20(16-26(39)40)6-4-14-34-24/h4,6,8-11,14,17,21H,5,7,15-16,18H2,1-3H3,(H,39,40)(H,35,36,37)
• InChIKey: SLGYIDDDYRBCES-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid (CID 71229368) is 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid is CC(C)(C)OC(=O)N1CCCC(c2ccc(Nc3ncc(C(F)(F)F)c(C#Cc4ncccc4CC(=O)O)n3)cc2)C1.

What is the InChIKey of 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid?

The InChIKey is SLGYIDDDYRBCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-29(2,3)42-28(41)38-15-5-7-21(18-38)19-8-10-22(11-9-19)36-27-35-17-23(30(31,32)33)25(37-27)13-12-24-20(16-26(39)40)6-4-14-34-24/h4,6,8-11,14,17,21H,5,7,15-16,18H2,1-3H3,(H,39,40)(H,35,36,37).

What are the key properties of 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid?

2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid has a molecular weight of 581.60 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 71229368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).