2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide

C27H29ClFN3O5 — CID 134323410

IUPAC2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCOc1cn(C(CCOC(C)(C)C)C(=O)Nc2cncc(F)c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C27H29ClFN3O5/c1-16(33)20-7-6-17(28)10-21(20)22-12-25(34)32(15-24(22)36-5)23(8-9-37-27(2,3)4)26(35)31-19-11-18(29)13-30-14-19/h6-7,10-15,23H,8-9H2,1-5H3,(H,31,35)
InChIKeyRRHJPHDOLTZHMK-UHFFFAOYSA-N
MW530.00 g/mol
LogP5.30
Rot. Bonds9

About 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide

2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide (PubChem CID 134323410) has the molecular formula C27H29ClFN3O5 and a molecular weight of 530.00 g/mol. Its IUPAC name is 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide.

Molecular Properties

Compound Name2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
PubChem CID134323410
Molecular FormulaC27H29ClFN3O5
Molecular Weight530.00 g/mol
Exact Mass529.18
IUPAC Name2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCOc1cn(C(CCOC(C)(C)C)C(=O)Nc2cncc(F)c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C27H29ClFN3O5/c1-16(33)20-7-6-17(28)10-21(20)22-12-25(34)32(15-24(22)36-5)23(8-9-37-27(2,3)4)26(35)31-19-11-18(29)13-30-14-19/h6-7,10-15,23H,8-9H2,1-5H3,(H,31,35)
InChIKeyRRHJPHDOLTZHMK-UHFFFAOYSA-N
XLogP5.30
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.00
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
The IUPAC name of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide (CID 134323410) is 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide.
What is the SMILES notation for 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
The canonical SMILES for 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide is COc1cn(C(CCOC(C)(C)C)C(=O)Nc2cncc(F)c2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
The InChIKey is RRHJPHDOLTZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O5/c1-16(33)20-7-6-17(28)10-21(20)22-12-25(34)32(15-24(22)36-5)23(8-9-37-27(2,3)4)26(35)31-19-11-18(29)13-30-14-19/h6-7,10-15,23H,8-9H2,1-5H3,(H,31,35).
What are the key properties of 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide?
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide has a molecular weight of 530.00 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(5-fluoro-3-pyridinyl)-4-[(2-methylpropan-2-yl)oxy]butanamide is sourced from PubChem (CID 134323410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).