(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C36H41FN2O3 — CID 130288666

IUPAC(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)c(F)cn1
InChIInChI=1S/C36H41FN2O3/c1-22-17-30(31(37)20-38-22)29-11-9-26(18-28(29)21-39-16-4-3-13-36(39)14-15-36)32-12-10-24-5-8-27(19-33(24)42-32)34(25-6-7-25)23(2)35(40)41/h5,8-9,11,17-20,23,25,32,34H,3-4,6-7,10,12-16,21H2,1-2H3,(H,40,41)/t23-,32?,34-/m0/s1
InChIKeyWZEWYMUZAUVKKZ-HUSBTFBPSA-N
MW568.73 g/mol
LogP8.00
Rot. Bonds8

About (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130288666) has the molecular formula C36H41FN2O3 and a molecular weight of 568.73 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID130288666
Molecular FormulaC36H41FN2O3
Molecular Weight568.73 g/mol
Exact Mass568.31
IUPAC Name(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)c(F)cn1
InChIInChI=1S/C36H41FN2O3/c1-22-17-30(31(37)20-38-22)29-11-9-26(18-28(29)21-39-16-4-3-13-36(39)14-15-36)32-12-10-24-5-8-27(19-33(24)42-32)34(25-6-7-25)23(2)35(40)41/h5,8-9,11,17-20,23,25,32,34H,3-4,6-7,10,12-16,21H2,1-2H3,(H,40,41)/t23-,32?,34-/m0/s1
InChIKeyWZEWYMUZAUVKKZ-HUSBTFBPSA-N
XLogP8.00
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130288666) is (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)c(F)cn1.
What is the InChIKey of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is WZEWYMUZAUVKKZ-HUSBTFBPSA-N. The full InChI is InChI=1S/C36H41FN2O3/c1-22-17-30(31(37)20-38-22)29-11-9-26(18-28(29)21-39-16-4-3-13-36(39)14-15-36)32-12-10-24-5-8-27(19-33(24)42-32)34(25-6-7-25)23(2)35(40)41/h5,8-9,11,17-20,23,25,32,34H,3-4,6-7,10,12-16,21H2,1-2H3,(H,40,41)/t23-,32?,34-/m0/s1.
What are the key properties of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 568.73 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 130288666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).