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

C33H37FN2O3 — CID 130288647

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2)c(F)cn1
InChIInChI=1S/C33H37FN2O3/c1-20-15-28(29(34)18-35-20)27-11-9-24(16-26(27)19-36-13-3-4-14-36)30-12-10-22-5-8-25(17-31(22)39-30)32(23-6-7-23)21(2)33(37)38/h5,8-9,11,15-18,21,23,30,32H,3-4,6-7,10,12-14,19H2,1-2H3,(H,37,38)/t21-,30?,32-/m0/s1
InChIKeySUUOPYKHYOCBJC-DRKGDHEDSA-N
MW528.67 g/mol
LogP7.07
Rot. Bonds8

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

(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130288647) has the molecular formula C33H37FN2O3 and a molecular weight of 528.67 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130288647
Molecular FormulaC33H37FN2O3
Molecular Weight528.67 g/mol
Exact Mass528.28
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2)c(F)cn1
InChIInChI=1S/C33H37FN2O3/c1-20-15-28(29(34)18-35-20)27-11-9-24(16-26(27)19-36-13-3-4-14-36)30-12-10-22-5-8-25(17-31(22)39-30)32(23-6-7-23)21(2)33(37)38/h5,8-9,11,15-18,21,23,30,32H,3-4,6-7,10,12-14,19H2,1-2H3,(H,37,38)/t21-,30?,32-/m0/s1
InChIKeySUUOPYKHYOCBJC-DRKGDHEDSA-N
XLogP7.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)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-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130288647) is (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)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)cc2CN2CCCC2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is SUUOPYKHYOCBJC-DRKGDHEDSA-N. The full InChI is InChI=1S/C33H37FN2O3/c1-20-15-28(29(34)18-35-20)27-11-9-24(16-26(27)19-36-13-3-4-14-36)30-12-10-22-5-8-25(17-31(22)39-30)32(23-6-7-23)21(2)33(37)38/h5,8-9,11,15-18,21,23,30,32H,3-4,6-7,10,12-14,19H2,1-2H3,(H,37,38)/t21-,30?,32-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 528.67 g/mol, XLogP of 7.07, 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-[4-(5-fluoro-2-methyl-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130288647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).