3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C23H26FNO6 — CID 134144000

IUPAC3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(OC2CC(OC)C2)nc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C23H26FNO6/c1-28-16-10-17(11-16)31-20-12-19(29-2)22(24)23(25-20)14-4-7-18-13(9-14)3-5-15(30-18)6-8-21(26)27/h4,7,9,12,15-17H,3,5-6,8,10-11H2,1-2H3,(H,26,27)/t15-,16?,17?/m1/s1
InChIKeyPMDZAHNINJKMQM-KLAILNCOSA-N
MW431.46 g/mol
LogP4.01
Rot. Bonds8

About 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134144000) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134144000
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(OC2CC(OC)C2)nc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F
InChIInChI=1S/C23H26FNO6/c1-28-16-10-17(11-16)31-20-12-19(29-2)22(24)23(25-20)14-4-7-18-13(9-14)3-5-15(30-18)6-8-21(26)27/h4,7,9,12,15-17H,3,5-6,8,10-11H2,1-2H3,(H,26,27)/t15-,16?,17?/m1/s1
InChIKeyPMDZAHNINJKMQM-KLAILNCOSA-N
XLogP4.01
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134144000) is 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is COc1cc(OC2CC(OC)C2)nc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F.
What is the InChIKey of 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is PMDZAHNINJKMQM-KLAILNCOSA-N. The full InChI is InChI=1S/C23H26FNO6/c1-28-16-10-17(11-16)31-20-12-19(29-2)22(24)23(25-20)14-4-7-18-13(9-14)3-5-15(30-18)6-8-21(26)27/h4,7,9,12,15-17H,3,5-6,8,10-11H2,1-2H3,(H,26,27)/t15-,16?,17?/m1/s1.
What are the key properties of 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 431.46 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134144000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).