1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C46H44FN7O4 — CID 164856637

IUPAC1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1cccc(N2CC(C)(C3CC3C#Cc3ccc([C@@H](C)n4c(C)cc(OCc5ncccn5)cc4=O)c(F)c3)C2)c1
InChIInChI=1S/C46H44FN7O4/c1-30-18-37(57-26-42-48-14-6-15-49-42)23-44(55)53(30)25-34-8-5-9-36(20-34)52-28-46(4,29-52)40-22-35(40)12-10-33-11-13-39(41(47)21-33)32(3)54-31(2)19-38(24-45(54)56)58-27-43-50-16-7-17-51-43/h5-9,11,13-21,23-24,32,35,40H,22,25-29H2,1-4H3/t32-,35?,40?/m1/s1
InChIKeyBKPFMLNGORKWAM-WSMZZCFISA-N
MW777.90 g/mol
LogP6.68
Rot. Bonds12

About 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 164856637) has the molecular formula C46H44FN7O4 and a molecular weight of 777.90 g/mol. Its IUPAC name is 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID164856637
Molecular FormulaC46H44FN7O4
Molecular Weight777.90 g/mol
Exact Mass777.34
IUPAC Name1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1cccc(N2CC(C)(C3CC3C#Cc3ccc([C@@H](C)n4c(C)cc(OCc5ncccn5)cc4=O)c(F)c3)C2)c1
InChIInChI=1S/C46H44FN7O4/c1-30-18-37(57-26-42-48-14-6-15-49-42)23-44(55)53(30)25-34-8-5-9-36(20-34)52-28-46(4,29-52)40-22-35(40)12-10-33-11-13-39(41(47)21-33)32(3)54-31(2)19-38(24-45(54)56)58-27-43-50-16-7-17-51-43/h5-9,11,13-21,23-24,32,35,40H,22,25-29H2,1-4H3/t32-,35?,40?/m1/s1
InChIKeyBKPFMLNGORKWAM-WSMZZCFISA-N
XLogP6.68
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.90
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 164856637) is 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1Cc1cccc(N2CC(C)(C3CC3C#Cc3ccc([C@@H](C)n4c(C)cc(OCc5ncccn5)cc4=O)c(F)c3)C2)c1.
What is the InChIKey of 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is BKPFMLNGORKWAM-WSMZZCFISA-N. The full InChI is InChI=1S/C46H44FN7O4/c1-30-18-37(57-26-42-48-14-6-15-49-42)23-44(55)53(30)25-34-8-5-9-36(20-34)52-28-46(4,29-52)40-22-35(40)12-10-33-11-13-39(41(47)21-33)32(3)54-31(2)19-38(24-45(54)56)58-27-43-50-16-7-17-51-43/h5-9,11,13-21,23-24,32,35,40H,22,25-29H2,1-4H3/t32-,35?,40?/m1/s1.
What are the key properties of 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 777.90 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[2-[2-[3-fluoro-4-[(1R)-1-[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]-3-methylazetidin-1-yl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).