(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid

C29H33FN2O4 — CID 90655862

IUPAC(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid
SMILESCOc1cc(-c2ccc(COc3cc([C@H](C)CC(=O)O)ccn3)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C29H33FN2O4/c1-18(12-28(33)34)20-9-11-31-27(14-20)36-17-19-7-8-21(23-15-26(35-4)32-16-25(23)30)22(13-19)24-6-5-10-29(24,2)3/h7-9,11,13-16,18,24H,5-6,10,12,17H2,1-4H3,(H,33,34)/t18-,24+/m1/s1
InChIKeyDSKCNYNNKKGAPM-KOSHJBKYSA-N
MW492.59 g/mol
LogP6.74
Rot. Bonds9

About (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid

(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid (PubChem CID 90655862) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid
PubChem CID90655862
Molecular FormulaC29H33FN2O4
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid
SMILESCOc1cc(-c2ccc(COc3cc([C@H](C)CC(=O)O)ccn3)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C29H33FN2O4/c1-18(12-28(33)34)20-9-11-31-27(14-20)36-17-19-7-8-21(23-15-26(35-4)32-16-25(23)30)22(13-19)24-6-5-10-29(24,2)3/h7-9,11,13-16,18,24H,5-6,10,12,17H2,1-4H3,(H,33,34)/t18-,24+/m1/s1
InChIKeyDSKCNYNNKKGAPM-KOSHJBKYSA-N
XLogP6.74
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid?
The IUPAC name of (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid (CID 90655862) is (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid.
What is the SMILES notation for (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid?
The canonical SMILES for (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid is COc1cc(-c2ccc(COc3cc([C@H](C)CC(=O)O)ccn3)cc2[C@@H]2CCCC2(C)C)c(F)cn1.
What is the InChIKey of (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid?
The InChIKey is DSKCNYNNKKGAPM-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-18(12-28(33)34)20-9-11-31-27(14-20)36-17-19-7-8-21(23-15-26(35-4)32-16-25(23)30)22(13-19)24-6-5-10-29(24,2)3/h7-9,11,13-16,18,24H,5-6,10,12,17H2,1-4H3,(H,33,34)/t18-,24+/m1/s1.
What are the key properties of (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid?
(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid has a molecular weight of 492.59 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]butanoic acid is sourced from PubChem (CID 90655862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).