(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid

C25H25FN4O5 — CID 102594250

IUPAC(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C25H25FN4O5/c1-34-21-7-6-19(25(33)29-20(15-23(31)32)17-4-2-3-5-18(17)26)28-24(21)16-8-9-27-22(14-16)30-10-12-35-13-11-30/h2-9,14,20H,10-13,15H2,1H3,(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyUTUJLEWRIPQVBW-FQEVSTJZSA-N
MW480.50 g/mol
LogP3.07
Rot. Bonds8

About (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid

(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 102594250) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
PubChem CID102594250
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C25H25FN4O5/c1-34-21-7-6-19(25(33)29-20(15-23(31)32)17-4-2-3-5-18(17)26)28-24(21)16-8-9-27-22(14-16)30-10-12-35-13-11-30/h2-9,14,20H,10-13,15H2,1H3,(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyUTUJLEWRIPQVBW-FQEVSTJZSA-N
XLogP3.07
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid (CID 102594250) is (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccnc(N2CCOCC2)c1.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is UTUJLEWRIPQVBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-34-21-7-6-19(25(33)29-20(15-23(31)32)17-4-2-3-5-18(17)26)28-24(21)16-8-9-27-22(14-16)30-10-12-35-13-11-30/h2-9,14,20H,10-13,15H2,1H3,(H,29,33)(H,31,32)/t20-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid?
(3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 480.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 102594250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).