(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

C26H28F3N3O4 — CID 135177696

IUPAC(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
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CCN(c2ccc3c(C(F)(F)F)nn(C)c3c2)CC1
InChIInChI=1S/C26H28F3N3O4/c1-15(24(34)35)22(33)17-4-3-16-7-8-25(36-21(16)13-17)9-11-32(12-10-25)18-5-6-19-20(14-18)31(2)30-23(19)26(27,28)29/h3-6,13-15,22,33H,7-12H2,1-2H3,(H,34,35)/t15-,22+/m0/s1
InChIKeyCOXGHXQAIWILNY-OYHNWAKOSA-N
MW503.52 g/mol
LogP4.71
Rot. Bonds4

About (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

(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 (PubChem CID 135177696) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135177696
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name(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
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CCN(c2ccc3c(C(F)(F)F)nn(C)c3c2)CC1
InChIInChI=1S/C26H28F3N3O4/c1-15(24(34)35)22(33)17-4-3-16-7-8-25(36-21(16)13-17)9-11-32(12-10-25)18-5-6-19-20(14-18)31(2)30-23(19)26(27,28)29/h3-6,13-15,22,33H,7-12H2,1-2H3,(H,34,35)/t15-,22+/m0/s1
InChIKeyCOXGHXQAIWILNY-OYHNWAKOSA-N
XLogP4.71
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CCN(c2ccc3c(C(F)(F)F)nn(C)c3c2)CC1.
What is the InChIKey of (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?
The InChIKey is COXGHXQAIWILNY-OYHNWAKOSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-15(24(34)35)22(33)17-4-3-16-7-8-25(36-21(16)13-17)9-11-32(12-10-25)18-5-6-19-20(14-18)31(2)30-23(19)26(27,28)29/h3-6,13-15,22,33H,7-12H2,1-2H3,(H,34,35)/t15-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135177696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).