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

C34H41FN2O4 — CID 130288683

IUPAC(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(Cc1cc([C@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C34H41FN2O4/c1-6-37(20(2)3)19-26-15-24(11-13-27(26)28-17-32(40-5)36-18-29(28)35)30-14-12-22-7-10-25(16-31(22)41-30)33(23-8-9-23)21(4)34(38)39/h7,10-11,13,15-18,20-21,23,30,33H,6,8-9,12,14,19H2,1-5H3,(H,38,39)/t21-,30+,33-/m0/s1
InChIKeyQNHNEPISCGKDHE-KYXJWLPFSA-N
MW560.71 g/mol
LogP7.41
Rot. Bonds11

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

(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288683) has the molecular formula C34H41FN2O4 and a molecular weight of 560.71 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288683
Molecular FormulaC34H41FN2O4
Molecular Weight560.71 g/mol
Exact Mass560.31
IUPAC Name(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCCN(Cc1cc([C@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C34H41FN2O4/c1-6-37(20(2)3)19-26-15-24(11-13-27(26)28-17-32(40-5)36-18-29(28)35)30-14-12-22-7-10-25(16-31(22)41-30)33(23-8-9-23)21(4)34(38)39/h7,10-11,13,15-18,20-21,23,30,33H,6,8-9,12,14,19H2,1-5H3,(H,38,39)/t21-,30+,33-/m0/s1
InChIKeyQNHNEPISCGKDHE-KYXJWLPFSA-N
XLogP7.41
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-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-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288683) is (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CCN(Cc1cc([C@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F)C(C)C.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is QNHNEPISCGKDHE-KYXJWLPFSA-N. The full InChI is InChI=1S/C34H41FN2O4/c1-6-37(20(2)3)19-26-15-24(11-13-27(26)28-17-32(40-5)36-18-29(28)35)30-14-12-22-7-10-25(16-31(22)41-30)33(23-8-9-23)21(4)34(38)39/h7,10-11,13,15-18,20-21,23,30,33H,6,8-9,12,14,19H2,1-5H3,(H,38,39)/t21-,30+,33-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 560.71 g/mol, XLogP of 7.41, 11 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-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130288683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).