(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid

C24H21FN2O6 — CID 68854744

IUPAC(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(OC[C@@H]2[C@@H](C(=O)Nc3ccc(-n4ccccc4=O)cc3F)[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H21FN2O6/c1-32-15-6-8-16(9-7-15)33-13-17-21(22(17)24(30)31)23(29)26-19-10-5-14(12-18(19)25)27-11-3-2-4-20(27)28/h2-12,17,21-22H,13H2,1H3,(H,26,29)(H,30,31)/t17-,21-,22+/m1/s1
InChIKeyCMHJOWPDIPYLIA-YHYVQYDKSA-N
MW452.44 g/mol
LogP2.95
Rot. Bonds8

About (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid

(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid (PubChem CID 68854744) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
PubChem CID68854744
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(OC[C@@H]2[C@@H](C(=O)Nc3ccc(-n4ccccc4=O)cc3F)[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H21FN2O6/c1-32-15-6-8-16(9-7-15)33-13-17-21(22(17)24(30)31)23(29)26-19-10-5-14(12-18(19)25)27-11-3-2-4-20(27)28/h2-12,17,21-22H,13H2,1H3,(H,26,29)(H,30,31)/t17-,21-,22+/m1/s1
InChIKeyCMHJOWPDIPYLIA-YHYVQYDKSA-N
XLogP2.95
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid (CID 68854744) is (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid is COc1ccc(OC[C@@H]2[C@@H](C(=O)Nc3ccc(-n4ccccc4=O)cc3F)[C@H]2C(=O)O)cc1.
What is the InChIKey of (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CMHJOWPDIPYLIA-YHYVQYDKSA-N. The full InChI is InChI=1S/C24H21FN2O6/c1-32-15-6-8-16(9-7-15)33-13-17-21(22(17)24(30)31)23(29)26-19-10-5-14(12-18(19)25)27-11-3-2-4-20(27)28/h2-12,17,21-22H,13H2,1H3,(H,26,29)(H,30,31)/t17-,21-,22+/m1/s1.
What are the key properties of (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 452.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68854744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).