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

C34H37F3N2O3 — CID 130288299

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-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)cc2CN2CCC(F)(F)CC2)c(F)cn1
InChIInChI=1S/C34H37F3N2O3/c1-20-15-28(29(35)18-38-20)27-9-7-24(16-26(27)19-39-13-11-34(36,37)12-14-39)30-10-8-22-3-6-25(17-31(22)42-30)32(23-4-5-23)21(2)33(40)41/h3,6-7,9,15-18,21,23,30,32H,4-5,8,10-14,19H2,1-2H3,(H,40,41)/t21-,30?,32-/m0/s1
InChIKeyOVLNNDRAVXPEKA-DRKGDHEDSA-N
MW578.68 g/mol
LogP7.71
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288299) has the molecular formula C34H37F3N2O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288299
Molecular FormulaC34H37F3N2O3
Molecular Weight578.68 g/mol
Exact Mass578.28
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-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)cc2CN2CCC(F)(F)CC2)c(F)cn1
InChIInChI=1S/C34H37F3N2O3/c1-20-15-28(29(35)18-38-20)27-9-7-24(16-26(27)19-39-13-11-34(36,37)12-14-39)30-10-8-22-3-6-25(17-31(22)42-30)32(23-4-5-23)21(2)33(40)41/h3,6-7,9,15-18,21,23,30,32H,4-5,8,10-14,19H2,1-2H3,(H,40,41)/t21-,30?,32-/m0/s1
InChIKeyOVLNNDRAVXPEKA-DRKGDHEDSA-N
XLogP7.71
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288299) is (2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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)cc2CN2CCC(F)(F)CC2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is OVLNNDRAVXPEKA-DRKGDHEDSA-N. The full InChI is InChI=1S/C34H37F3N2O3/c1-20-15-28(29(35)18-38-20)27-9-7-24(16-26(27)19-39-13-11-34(36,37)12-14-39)30-10-8-22-3-6-25(17-31(22)42-30)32(23-4-5-23)21(2)33(40)41/h3,6-7,9,15-18,21,23,30,32H,4-5,8,10-14,19H2,1-2H3,(H,40,41)/t21-,30?,32-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[3-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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 578.68 g/mol, XLogP of 7.71, 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-[(4,4-difluoropiperidin-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 130288299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).