N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C22H20F2N6O4 — CID 54733207

IUPACN-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c([C@@H]2C[C@H](F)CN2C(=O)c2cnccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H20F2N6O4/c1-29-19(16-8-14(24)11-30(16)21(33)15-10-25-6-7-26-15)28-17(18(31)22(29)34)20(32)27-9-12-2-4-13(23)5-3-12/h2-7,10,14,16,31H,8-9,11H2,1H3,(H,27,32)/t14-,16-/m0/s1
InChIKeyJKWMCNLVARUYBJ-HOCLYGCPSA-N
MW470.44 g/mol
LogP1.27
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54733207) has the molecular formula C22H20F2N6O4 and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54733207
Molecular FormulaC22H20F2N6O4
Molecular Weight470.44 g/mol
Exact Mass470.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c([C@@H]2C[C@H](F)CN2C(=O)c2cnccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H20F2N6O4/c1-29-19(16-8-14(24)11-30(16)21(33)15-10-25-6-7-26-15)28-17(18(31)22(29)34)20(32)27-9-12-2-4-13(23)5-3-12/h2-7,10,14,16,31H,8-9,11H2,1H3,(H,27,32)/t14-,16-/m0/s1
InChIKeyJKWMCNLVARUYBJ-HOCLYGCPSA-N
XLogP1.27
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54733207) is N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is Cn1c([C@@H]2C[C@H](F)CN2C(=O)c2cnccn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is JKWMCNLVARUYBJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H20F2N6O4/c1-29-19(16-8-14(24)11-30(16)21(33)15-10-25-6-7-26-15)28-17(18(31)22(29)34)20(32)27-9-12-2-4-13(23)5-3-12/h2-7,10,14,16,31H,8-9,11H2,1H3,(H,27,32)/t14-,16-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 470.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoro-1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54733207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).