1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid

C22H28FN3O3 — CID 142741890

IUPAC1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(N2CCCC2)N(Cc2cccc(F)c2)C(N2CCOCC2)=C1
InChIInChI=1S/C22H28FN3O3/c1-16-13-19(24-9-11-29-12-10-24)26(15-17-5-4-6-18(23)14-17)21(20(16)22(27)28)25-7-2-3-8-25/h4-6,13-14,21H,2-3,7-12,15H2,1H3,(H,27,28)
InChIKeyFQXIMZFXGKNRCD-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.64
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid

1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid (PubChem CID 142741890) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid
PubChem CID142741890
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(N2CCCC2)N(Cc2cccc(F)c2)C(N2CCOCC2)=C1
InChIInChI=1S/C22H28FN3O3/c1-16-13-19(24-9-11-29-12-10-24)26(15-17-5-4-6-18(23)14-17)21(20(16)22(27)28)25-7-2-3-8-25/h4-6,13-14,21H,2-3,7-12,15H2,1H3,(H,27,28)
InChIKeyFQXIMZFXGKNRCD-UHFFFAOYSA-N
XLogP2.64
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid (CID 142741890) is 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(N2CCCC2)N(Cc2cccc(F)c2)C(N2CCOCC2)=C1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid?
The InChIKey is FQXIMZFXGKNRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-16-13-19(24-9-11-29-12-10-24)26(15-17-5-4-6-18(23)14-17)21(20(16)22(27)28)25-7-2-3-8-25/h4-6,13-14,21H,2-3,7-12,15H2,1H3,(H,27,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid has a molecular weight of 401.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-methyl-6-morpholin-4-yl-2-pyrrolidin-1-yl-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 142741890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).