(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C36H41FN2O4 — CID 130288668

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCOCC23CCC3)c(F)cn1
InChIInChI=1S/C36H41FN2O4/c1-22-16-30(31(37)19-38-22)29-10-8-26(17-28(29)20-39-14-15-42-21-36(39)12-3-13-36)32-11-9-24-4-7-27(18-33(24)43-32)34(25-5-6-25)23(2)35(40)41/h4,7-8,10,16-19,23,25,32,34H,3,5-6,9,11-15,20-21H2,1-2H3,(H,40,41)/t23-,32?,34-/m0/s1
InChIKeyDCHWUQMOILQLQD-HUSBTFBPSA-N
MW584.73 g/mol
LogP7.23
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288668) has the molecular formula C36H41FN2O4 and a molecular weight of 584.73 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288668
Molecular FormulaC36H41FN2O4
Molecular Weight584.73 g/mol
Exact Mass584.31
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCOCC23CCC3)c(F)cn1
InChIInChI=1S/C36H41FN2O4/c1-22-16-30(31(37)19-38-22)29-10-8-26(17-28(29)20-39-14-15-42-21-36(39)12-3-13-36)32-11-9-24-4-7-27(18-33(24)43-32)34(25-5-6-25)23(2)35(40)41/h4,7-8,10,16-19,23,25,32,34H,3,5-6,9,11-15,20-21H2,1-2H3,(H,40,41)/t23-,32?,34-/m0/s1
InChIKeyDCHWUQMOILQLQD-HUSBTFBPSA-N
XLogP7.23
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288668) is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCOCC23CCC3)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is DCHWUQMOILQLQD-HUSBTFBPSA-N. The full InChI is InChI=1S/C36H41FN2O4/c1-22-16-30(31(37)19-38-22)29-10-8-26(17-28(29)20-39-14-15-42-21-36(39)12-3-13-36)32-11-9-24-4-7-27(18-33(24)43-32)34(25-5-6-25)23(2)35(40)41/h4,7-8,10,16-19,23,25,32,34H,3,5-6,9,11-15,20-21H2,1-2H3,(H,40,41)/t23-,32?,34-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 584.73 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130288668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).