(6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid

C23H32FN5O5 — CID 146426442

IUPAC(6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid
SMILESCN(C(=O)OCc1c(-c2ccc(O[C@H](CF)CCCCC(=O)O)cn2)nnn1C)C1CCCC1
InChIInChI=1S/C23H32FN5O5/c1-28(16-7-3-4-8-16)23(32)33-15-20-22(26-27-29(20)2)19-12-11-18(14-25-19)34-17(13-24)9-5-6-10-21(30)31/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,30,31)/t17-/m0/s1
InChIKeyQJKQQBSHGUEFJY-KRWDZBQOSA-N
MW477.54 g/mol
LogP3.75
Rot. Bonds12

About (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid

(6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid (PubChem CID 146426442) has the molecular formula C23H32FN5O5 and a molecular weight of 477.54 g/mol. Its IUPAC name is (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid.

Molecular Properties

Compound Name(6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid
PubChem CID146426442
Molecular FormulaC23H32FN5O5
Molecular Weight477.54 g/mol
Exact Mass477.24
IUPAC Name(6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid
SMILESCN(C(=O)OCc1c(-c2ccc(O[C@H](CF)CCCCC(=O)O)cn2)nnn1C)C1CCCC1
InChIInChI=1S/C23H32FN5O5/c1-28(16-7-3-4-8-16)23(32)33-15-20-22(26-27-29(20)2)19-12-11-18(14-25-19)34-17(13-24)9-5-6-10-21(30)31/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,30,31)/t17-/m0/s1
InChIKeyQJKQQBSHGUEFJY-KRWDZBQOSA-N
XLogP3.75
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid?
The IUPAC name of (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid (CID 146426442) is (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid.
What is the SMILES notation for (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid?
The canonical SMILES for (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid is CN(C(=O)OCc1c(-c2ccc(O[C@H](CF)CCCCC(=O)O)cn2)nnn1C)C1CCCC1.
What is the InChIKey of (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid?
The InChIKey is QJKQQBSHGUEFJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32FN5O5/c1-28(16-7-3-4-8-16)23(32)33-15-20-22(26-27-29(20)2)19-12-11-18(14-25-19)34-17(13-24)9-5-6-10-21(30)31/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,30,31)/t17-/m0/s1.
What are the key properties of (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid?
(6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid has a molecular weight of 477.54 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]-7-fluoroheptanoic acid is sourced from PubChem (CID 146426442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).