(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid

C22H19ClFN3O4 — CID 102594249

IUPAC(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(C)cnc1Cl
InChIInChI=1S/C22H19ClFN3O4/c1-12-9-14(21(23)25-11-12)20-18(31-2)8-7-16(26-20)22(30)27-17(10-19(28)29)13-5-3-4-6-15(13)24/h3-9,11,17H,10H2,1-2H3,(H,27,30)(H,28,29)/t17-/m0/s1
InChIKeyYFTBAKKAULDKQP-KRWDZBQOSA-N
MW443.86 g/mol
LogP4.20
Rot. Bonds7

About (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid

(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 102594249) has the molecular formula C22H19ClFN3O4 and a molecular weight of 443.86 g/mol. Its IUPAC name is (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID102594249
Molecular FormulaC22H19ClFN3O4
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(C)cnc1Cl
InChIInChI=1S/C22H19ClFN3O4/c1-12-9-14(21(23)25-11-12)20-18(31-2)8-7-16(26-20)22(30)27-17(10-19(28)29)13-5-3-4-6-15(13)24/h3-9,11,17H,10H2,1-2H3,(H,27,30)(H,28,29)/t17-/m0/s1
InChIKeyYFTBAKKAULDKQP-KRWDZBQOSA-N
XLogP4.20
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 102594249) is (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(C)cnc1Cl.
What is the InChIKey of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is YFTBAKKAULDKQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClFN3O4/c1-12-9-14(21(23)25-11-12)20-18(31-2)8-7-16(26-20)22(30)27-17(10-19(28)29)13-5-3-4-6-15(13)24/h3-9,11,17H,10H2,1-2H3,(H,27,30)(H,28,29)/t17-/m0/s1.
What are the key properties of (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 443.86 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 102594249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).