(2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

C28H27F2N5O2 — CID 25106648

IUPAC(2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2cncc(N(C)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H27F2N5O2/c1-18(31-2)27(36)33-25-12-13-26(20-4-6-21(29)7-5-20)35(28(25)37)17-19-14-24(16-32-15-19)34(3)23-10-8-22(30)9-11-23/h4-16,18,31H,17H2,1-3H3,(H,33,36)/t18-/m0/s1
InChIKeyRIBVYKMKWZIWQP-SFHVURJKSA-N
MW503.55 g/mol
LogP4.55
Rot. Bonds8

About (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

(2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 25106648) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID25106648
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name(2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2cncc(N(C)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C28H27F2N5O2/c1-18(31-2)27(36)33-25-12-13-26(20-4-6-21(29)7-5-20)35(28(25)37)17-19-14-24(16-32-15-19)34(3)23-10-8-22(30)9-11-23/h4-16,18,31H,17H2,1-3H3,(H,33,36)/t18-/m0/s1
InChIKeyRIBVYKMKWZIWQP-SFHVURJKSA-N
XLogP4.55
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 25106648) is (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc(-c2ccc(F)cc2)n(Cc2cncc(N(C)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is RIBVYKMKWZIWQP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-18(31-2)27(36)33-25-12-13-26(20-4-6-21(29)7-5-20)35(28(25)37)17-19-14-24(16-32-15-19)34(3)23-10-8-22(30)9-11-23/h4-16,18,31H,17H2,1-3H3,(H,33,36)/t18-/m0/s1.
What are the key properties of (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
(2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 503.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[5-(4-fluoro-N-methylanilino)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 25106648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).