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

C30H35FN2O4 — CID 90655861

IUPAC(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccnc(OCc2ccc(-c3cc(OC)ncc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIInChI=1S/C30H35FN2O4/c1-5-20(15-29(34)35)21-10-12-32-28(14-21)37-18-19-8-9-22(24-16-27(36-4)33-17-26(24)31)23(13-19)25-7-6-11-30(25,2)3/h8-10,12-14,16-17,20,25H,5-7,11,15,18H2,1-4H3,(H,34,35)/t20-,25+/m1/s1
InChIKeyWBBGKTVNXAOMAX-NLFFAJNJSA-N
MW506.62 g/mol
LogP7.13
Rot. Bonds10

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

(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid (PubChem CID 90655861) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 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]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid
PubChem CID90655861
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC Name(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccnc(OCc2ccc(-c3cc(OC)ncc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIInChI=1S/C30H35FN2O4/c1-5-20(15-29(34)35)21-10-12-32-28(14-21)37-18-19-8-9-22(24-16-27(36-4)33-17-26(24)31)23(13-19)25-7-6-11-30(25,2)3/h8-10,12-14,16-17,20,25H,5-7,11,15,18H2,1-4H3,(H,34,35)/t20-,25+/m1/s1
InChIKeyWBBGKTVNXAOMAX-NLFFAJNJSA-N
XLogP7.13
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 57.13
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]pentanoic acid?
The IUPAC name of (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid (CID 90655861) is (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic 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]pentanoic acid?
The canonical SMILES for (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccnc(OCc2ccc(-c3cc(OC)ncc3F)c([C@@H]3CCCC3(C)C)c2)c1.
What is the InChIKey of (3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid?
The InChIKey is WBBGKTVNXAOMAX-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-5-20(15-29(34)35)21-10-12-32-28(14-21)37-18-19-8-9-22(24-16-27(36-4)33-17-26(24)31)23(13-19)25-7-6-11-30(25,2)3/h8-10,12-14,16-17,20,25H,5-7,11,15,18H2,1-4H3,(H,34,35)/t20-,25+/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]pentanoic acid?
(3R)-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-4-pyridinyl]pentanoic acid has a molecular weight of 506.62 g/mol, XLogP of 7.13, 10 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]pentanoic acid is sourced from PubChem (CID 90655861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).