(2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

C24H25F3N4O4 — CID 142386622

IUPAC(2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CCN(c2ccc3nc(C(F)(F)F)cn3n2)CC1
InChIInChI=1S/C24H25F3N4O4/c1-14(22(33)34)21(32)16-3-2-15-6-7-23(35-17(15)12-16)8-10-30(11-9-23)20-5-4-19-28-18(24(25,26)27)13-31(19)29-20/h2-5,12-14,21,32H,6-11H2,1H3,(H,33,34)/t14-,21+/m0/s1
InChIKeyXPKKSHVSTYABJO-LHSJRXKWSA-N
MW490.48 g/mol
LogP3.87
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

(2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (PubChem CID 142386622) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
PubChem CID142386622
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CCN(c2ccc3nc(C(F)(F)F)cn3n2)CC1
InChIInChI=1S/C24H25F3N4O4/c1-14(22(33)34)21(32)16-3-2-15-6-7-23(35-17(15)12-16)8-10-30(11-9-23)20-5-4-19-28-18(24(25,26)27)13-31(19)29-20/h2-5,12-14,21,32H,6-11H2,1H3,(H,33,34)/t14-,21+/m0/s1
InChIKeyXPKKSHVSTYABJO-LHSJRXKWSA-N
XLogP3.87
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 135177696
3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 135154963
(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225244
3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225242
3-[1'-[2,5-bis(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225277
(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
CID 142386527
sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277206
(2S,3R)-3-[1'-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 147235930
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277250
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 146225113
methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 135155212
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 146225108

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (CID 142386622) is (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is C[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CCN(c2ccc3nc(C(F)(F)F)cn3n2)CC1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The InChIKey is XPKKSHVSTYABJO-LHSJRXKWSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-14(22(33)34)21(32)16-3-2-15-6-7-23(35-17(15)12-16)8-10-30(11-9-23)20-5-4-19-28-18(24(25,26)27)13-31(19)29-20/h2-5,12-14,21,32H,6-11H2,1H3,(H,33,34)/t14-,21+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
(2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid has a molecular weight of 490.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-3-[1'-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is sourced from PubChem (CID 142386622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).