3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid

C25H27F3N2O3 — CID 135154957

About 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid

3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid (PubChem CID 135154957) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
• PubChem CID: 135154957
• Molecular Formula: C25H27F3N2O3
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20
• IUPAC Name: 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
• SMILES: CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CC(Nc2ncccc2C(F)(F)F)C1)C1CC1
• InChI: InChI=1S/C25H27F3N2O3/c1-14(23(31)32)21(16-5-6-16)17-7-4-15-8-9-24(33-20(15)11-17)12-18(13-24)30-22-19(25(26,27)28)3-2-10-29-22/h2-4,7,10-11,14,16,18,21H,5-6,8-9,12-13H2,1H3,(H,29,30)(H,31,32)
• InChIKey: XHHURHNSBXMZOW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

The IUPAC name of 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid (CID 135154957) is 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CC(Nc2ncccc2C(F)(F)F)C1)C1CC1.

What is the InChIKey of 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

The InChIKey is XHHURHNSBXMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-14(23(31)32)21(16-5-6-16)17-7-4-15-8-9-24(33-20(15)11-17)12-18(13-24)30-22-19(25(26,27)28)3-2-10-29-22/h2-4,7,10-11,14,16,18,21H,5-6,8-9,12-13H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid has a molecular weight of 460.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid is sourced from PubChem (CID 135154957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).