2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C21H21F2N5O4 — CID 54733201

IUPAC2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c([C@@H]2C[C@H](F)CN2Cc2ccon2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H21F2N5O4/c1-27-19(16-8-14(23)10-28(16)11-15-6-7-32-26-15)25-17(18(29)21(27)31)20(30)24-9-12-2-4-13(22)5-3-12/h2-7,14,16,29H,8-11H2,1H3,(H,24,30)/t14-,16-/m0/s1
InChIKeyYWYHIDAJZXGQKF-HOCLYGCPSA-N
MW445.43 g/mol
LogP1.83
Rot. Bonds6

About 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54733201) has the molecular formula C21H21F2N5O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54733201
Molecular FormulaC21H21F2N5O4
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC Name2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c([C@@H]2C[C@H](F)CN2Cc2ccon2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H21F2N5O4/c1-27-19(16-8-14(23)10-28(16)11-15-6-7-32-26-15)25-17(18(29)21(27)31)20(30)24-9-12-2-4-13(22)5-3-12/h2-7,14,16,29H,8-11H2,1H3,(H,24,30)/t14-,16-/m0/s1
InChIKeyYWYHIDAJZXGQKF-HOCLYGCPSA-N
XLogP1.83
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54733201) is 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is Cn1c([C@@H]2C[C@H](F)CN2Cc2ccon2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is YWYHIDAJZXGQKF-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H21F2N5O4/c1-27-19(16-8-14(23)10-28(16)11-15-6-7-32-26-15)25-17(18(29)21(27)31)20(30)24-9-12-2-4-13(22)5-3-12/h2-7,14,16,29H,8-11H2,1H3,(H,24,30)/t14-,16-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-fluoro-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54733201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).