(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide

C25H26FN3O4 — CID 57406425

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O4/c1-16(2)14-22(28-24(31)15-30)25(32)29-23-5-3-4-21(27-23)17-6-10-19(11-7-17)33-20-12-8-18(26)9-13-20/h3-13,16,22,30H,14-15H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m0/s1
InChIKeySHCWQWWMYJJYLP-QFIPXVFZSA-N
MW451.50 g/mol
LogP4.14
Rot. Bonds9

About (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide (PubChem CID 57406425) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
PubChem CID57406425
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O4/c1-16(2)14-22(28-24(31)15-30)25(32)29-23-5-3-4-21(27-23)17-6-10-19(11-7-17)33-20-12-8-18(26)9-13-20/h3-13,16,22,30H,14-15H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m0/s1
InChIKeySHCWQWWMYJJYLP-QFIPXVFZSA-N
XLogP4.14
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866516
3-(4-Ethoxy-3-fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10346321
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 25183860
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
CID 25184415
6-(3,4-difluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272848
6-(4-fluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45273795
(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide
CID 57405559
N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
CID 57405732
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 57406788
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57407169
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
CID 57407346

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide (CID 57406425) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?
The InChIKey is SHCWQWWMYJJYLP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16(2)14-22(28-24(31)15-30)25(32)29-23-5-3-4-21(27-23)17-6-10-19(11-7-17)33-20-12-8-18(26)9-13-20/h3-13,16,22,30H,14-15H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide has a molecular weight of 451.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide is sourced from PubChem (CID 57406425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).