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

C35H41FN2O3 — CID 130288305

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2[C@H](C)CC[C@H]2C)c(F)cn1
InChIInChI=1S/C35H41FN2O3/c1-20-15-30(31(36)18-37-20)29-13-11-26(16-28(29)19-38-21(2)5-6-22(38)3)32-14-12-24-7-10-27(17-33(24)41-32)34(25-8-9-25)23(4)35(39)40/h7,10-11,13,15-18,21-23,25,32,34H,5-6,8-9,12,14,19H2,1-4H3,(H,39,40)/t21-,22-,23+,32?,34+/m1/s1
InChIKeyHSARXQCGHIYBKB-GKMCIEHOSA-N
MW556.72 g/mol
LogP7.85
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288305) has the molecular formula C35H41FN2O3 and a molecular weight of 556.72 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288305
Molecular FormulaC35H41FN2O3
Molecular Weight556.72 g/mol
Exact Mass556.31
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2[C@H](C)CC[C@H]2C)c(F)cn1
InChIInChI=1S/C35H41FN2O3/c1-20-15-30(31(36)18-37-20)29-13-11-26(16-28(29)19-38-21(2)5-6-22(38)3)32-14-12-24-7-10-27(17-33(24)41-32)34(25-8-9-25)23(4)35(39)40/h7,10-11,13,15-18,21-23,25,32,34H,5-6,8-9,12,14,19H2,1-4H3,(H,39,40)/t21-,22-,23+,32?,34+/m1/s1
InChIKeyHSARXQCGHIYBKB-GKMCIEHOSA-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-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288305) is (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-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(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2[C@H](C)CC[C@H]2C)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-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 HSARXQCGHIYBKB-GKMCIEHOSA-N. The full InChI is InChI=1S/C35H41FN2O3/c1-20-15-30(31(36)18-37-20)29-13-11-26(16-28(29)19-38-21(2)5-6-22(38)3)32-14-12-24-7-10-27(17-33(24)41-32)34(25-8-9-25)23(4)35(39)40/h7,10-11,13,15-18,21-23,25,32,34H,5-6,8-9,12,14,19H2,1-4H3,(H,39,40)/t21-,22-,23+,32?,34+/m1/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-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-[2-[3-[[(2R,5R)-2,5-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 130288305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).