(2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

C29H27FN4O4 — CID 59200220

IUPAC(2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)Nc1ccc(-c2cccc(CO)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C29H27FN4O4/c1-18(31-2)28(37)33-25-10-11-26(22-5-3-4-19(12-22)17-35)34(29(25)38)16-20-13-23(15-32-14-20)27(36)21-6-8-24(30)9-7-21/h3-15,18,31,35H,16-17H2,1-2H3,(H,33,37)/t18-/m1/s1
InChIKeyNZYAUGQAJOVCTM-GOSISDBHSA-N
MW514.56 g/mol
LogP3.37
Rot. Bonds9

About (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide

(2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (PubChem CID 59200220) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
PubChem CID59200220
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name(2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)Nc1ccc(-c2cccc(CO)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O
InChIInChI=1S/C29H27FN4O4/c1-18(31-2)28(37)33-25-10-11-26(22-5-3-4-19(12-22)17-35)34(29(25)38)16-20-13-23(15-32-14-20)27(36)21-6-8-24(30)9-7-21/h3-15,18,31,35H,16-17H2,1-2H3,(H,33,37)/t18-/m1/s1
InChIKeyNZYAUGQAJOVCTM-GOSISDBHSA-N
XLogP3.37
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide (CID 59200220) is (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is CN[C@H](C)C(=O)Nc1ccc(-c2cccc(CO)c2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O.
What is the InChIKey of (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
The InChIKey is NZYAUGQAJOVCTM-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-18(31-2)28(37)33-25-10-11-26(22-5-3-4-19(12-22)17-35)34(29(25)38)16-20-13-23(15-32-14-20)27(36)21-6-8-24(30)9-7-21/h3-15,18,31,35H,16-17H2,1-2H3,(H,33,37)/t18-/m1/s1.
What are the key properties of (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide?
(2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 514.56 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-[3-(hydroxymethyl)phenyl]-2-oxo-3-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 59200220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).