ACERJDYBNURMNO-UHFFFAOYSA-N

C₃₀H₃₁F₃N₆O₄ — CID 118182538

About ACERJDYBNURMNO-UHFFFAOYSA-N

ACERJDYBNURMNO-UHFFFAOYSA-N (PubChem CID 118182538) has the molecular formula C₃₀H₃₁F₃N₆O₄ and a molecular weight of 596.61 g/mol. Its IUPAC name is N-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: ACERJDYBNURMNO-UHFFFAOYSA-N
• PubChem CID: 118182538
• Molecular Formula: C₃₀H₃₁F₃N₆O₄
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.24
• IUPAC Name: N-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)(O)C1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCc4ccccn4)cc3n2)CC1
• InChI: InChI=1S/C30H31F3N6O4/c1-29(2,42)20-9-12-38(13-10-20)27(40)17-39-16-19-14-24(36-28(41)22-7-5-8-26(35-22)30(31,32)33)25(15-23(19)37-39)43-18-21-6-3-4-11-34-21/h3-8,11,14-16,20,42H,9-10,12-13,17-18H2,1-2H3,(H,36,41)
• InChIKey: ACERJDYBNURMNO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ACERJDYBNURMNO-UHFFFAOYSA-N?

The IUPAC name of ACERJDYBNURMNO-UHFFFAOYSA-N (CID 118182538) is N-[2-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for ACERJDYBNURMNO-UHFFFAOYSA-N?

The canonical SMILES for ACERJDYBNURMNO-UHFFFAOYSA-N is CC(C)(O)C1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCc4ccccn4)cc3n2)CC1.

What is the InChIKey of ACERJDYBNURMNO-UHFFFAOYSA-N?

The InChIKey is ACERJDYBNURMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O4/c1-29(2,42)20-9-12-38(13-10-20)27(40)17-39-16-19-14-24(36-28(41)22-7-5-8-26(35-22)30(31,32)33)25(15-23(19)37-39)43-18-21-6-3-4-11-34-21/h3-8,11,14-16,20,42H,9-10,12-13,17-18H2,1-2H3,(H,36,41).

What are the key properties of ACERJDYBNURMNO-UHFFFAOYSA-N?

ACERJDYBNURMNO-UHFFFAOYSA-N has a molecular weight of 596.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ACERJDYBNURMNO-UHFFFAOYSA-N is sourced from PubChem (CID 118182538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118182538 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.