(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C35H41FN2O3 — CID 130288333

IUPAC(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C35H41FN2O3/c1-21-16-29(30(36)19-37-21)28-12-10-25(17-27(28)20-38-15-5-14-35(38,3)4)31-13-11-23-6-9-26(18-32(23)41-31)33(24-7-8-24)22(2)34(39)40/h6,9-10,12,16-19,22,24,31,33H,5,7-8,11,13-15,20H2,1-4H3,(H,39,40)/t22-,31-,33-/m0/s1
InChIKeyUQXFGILBXAWRBS-OTBCYWNRSA-N
MW556.72 g/mol
LogP7.85
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288333) has the molecular formula C35H41FN2O3 and a molecular weight of 556.72 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288333
Molecular FormulaC35H41FN2O3
Molecular Weight556.72 g/mol
Exact Mass556.31
IUPAC Name(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C35H41FN2O3/c1-21-16-29(30(36)19-37-21)28-12-10-25(17-27(28)20-38-15-5-14-35(38,3)4)31-13-11-23-6-9-26(18-32(23)41-31)33(24-7-8-24)22(2)34(39)40/h6,9-10,12,16-19,22,24,31,33H,5,7-8,11,13-15,20H2,1-4H3,(H,39,40)/t22-,31-,33-/m0/s1
InChIKeyUQXFGILBXAWRBS-OTBCYWNRSA-N
XLogP7.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)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-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288333) is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2(C)C)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is UQXFGILBXAWRBS-OTBCYWNRSA-N. The full InChI is InChI=1S/C35H41FN2O3/c1-21-16-29(30(36)19-37-21)28-12-10-25(17-27(28)20-38-15-5-14-35(38,3)4)31-13-11-23-6-9-26(18-32(23)41-31)33(24-7-8-24)22(2)34(39)40/h6,9-10,12,16-19,22,24,31,33H,5,7-8,11,13-15,20H2,1-4H3,(H,39,40)/t22-,31-,33-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 556.72 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130288333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).