N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide

C25H25F3N4O4 — CID 156790589

About N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide

N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide (PubChem CID 156790589) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide
• PubChem CID: 156790589
• Molecular Formula: C25H25F3N4O4
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide
• SMILES: O=C(NC[C@@H]1COCCO1)c1oc2c(c1C(F)(F)F)-c1nn(Cc3ccncc3)cc1C1(CCC1)C2
• InChI: InChI=1S/C25H25F3N4O4/c26-25(27,28)20-19-18(36-22(20)23(33)30-11-16-14-34-8-9-35-16)10-24(4-1-5-24)17-13-32(31-21(17)19)12-15-2-6-29-7-3-15/h2-3,6-7,13,16H,1,4-5,8-12,14H2,(H,30,33)/t16-/m1/s1
• InChIKey: YIKLRLSHRJFSDW-MRXNPFEDSA-N
• XLogP: 3.73
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?

The IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide (CID 156790589) is N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide.

What is the SMILES notation for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?

The canonical SMILES for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide is O=C(NC[C@@H]1COCCO1)c1oc2c(c1C(F)(F)F)-c1nn(Cc3ccncc3)cc1C1(CCC1)C2.

What is the InChIKey of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?

The InChIKey is YIKLRLSHRJFSDW-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c26-25(27,28)20-19-18(36-22(20)23(33)30-11-16-14-34-8-9-35-16)10-24(4-1-5-24)17-13-32(31-21(17)19)12-15-2-6-29-7-3-15/h2-3,6-7,13,16H,1,4-5,8-12,14H2,(H,30,33)/t16-/m1/s1.

What are the key properties of N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?

N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(pyridin-4-ylmethyl)-8-(trifluoromethyl)spiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 156790589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).