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

C37H45FN2O5 — CID 130289345

IUPAC(2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOC[C@H]1CC[C@H](COC)N1Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F
InChIInChI=1S/C37H45FN2O5/c1-22-15-32(33(38)18-39-22)31-13-9-26(16-28(31)19-40-29(20-43-3)11-12-30(40)21-44-4)34-14-10-24-5-8-27(17-35(24)45-34)36(25-6-7-25)23(2)37(41)42/h5,8-9,13,15-18,23,25,29-30,34,36H,6-7,10-12,14,19-21H2,1-4H3,(H,41,42)/t23-,29+,30+,34?,36-/m0/s1
InChIKeyWZVPJMVMXIITMK-VTFDYDTPSA-N
MW616.77 g/mol
LogP7.10
Rot. Bonds12

About (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130289345) has the molecular formula C37H45FN2O5 and a molecular weight of 616.77 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID130289345
Molecular FormulaC37H45FN2O5
Molecular Weight616.77 g/mol
Exact Mass616.33
IUPAC Name(2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOC[C@H]1CC[C@H](COC)N1Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F
InChIInChI=1S/C37H45FN2O5/c1-22-15-32(33(38)18-39-22)31-13-9-26(16-28(31)19-40-29(20-43-3)11-12-30(40)21-44-4)34-14-10-24-5-8-27(17-35(24)45-34)36(25-6-7-25)23(2)37(41)42/h5,8-9,13,15-18,23,25,29-30,34,36H,6-7,10-12,14,19-21H2,1-4H3,(H,41,42)/t23-,29+,30+,34?,36-/m0/s1
InChIKeyWZVPJMVMXIITMK-VTFDYDTPSA-N
XLogP7.10
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130289345) is (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COC[C@H]1CC[C@H](COC)N1Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F.
What is the InChIKey of (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is WZVPJMVMXIITMK-VTFDYDTPSA-N. The full InChI is InChI=1S/C37H45FN2O5/c1-22-15-32(33(38)18-39-22)31-13-9-26(16-28(31)19-40-29(20-43-3)11-12-30(40)21-44-4)34-14-10-24-5-8-27(17-35(24)45-34)36(25-6-7-25)23(2)37(41)42/h5,8-9,13,15-18,23,25,29-30,34,36H,6-7,10-12,14,19-21H2,1-4H3,(H,41,42)/t23-,29+,30+,34?,36-/m0/s1.
What are the key properties of (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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 616.77 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[3-[[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]methyl]-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 130289345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).