(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

C23H21ClFN3O3 — CID 70227165

IUPAC(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H21ClFN3O3/c1-31-19-8-7-16(21(25)20(19)15-4-2-5-17(24)11-15)10-14-12-26-23(27-13-14)28-9-3-6-18(28)22(29)30/h2,4-5,7-8,11-13,18H,3,6,9-10H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyRLDXGYOTBPFGRM-SFHVURJKSA-N
MW441.89 g/mol
LogP4.59
Rot. Bonds6

About (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70227165) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70227165
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H21ClFN3O3/c1-31-19-8-7-16(21(25)20(19)15-4-2-5-17(24)11-15)10-14-12-26-23(27-13-14)28-9-3-6-18(28)22(29)30/h2,4-5,7-8,11-13,18H,3,6,9-10H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyRLDXGYOTBPFGRM-SFHVURJKSA-N
XLogP4.59
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid (CID 70227165) is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is COc1ccc(Cc2cnc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is RLDXGYOTBPFGRM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-31-19-8-7-16(21(25)20(19)15-4-2-5-17(24)11-15)10-14-12-26-23(27-13-14)28-9-3-6-18(28)22(29)30/h2,4-5,7-8,11-13,18H,3,6,9-10H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 441.89 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70227165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).