(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

C49H46Cl2F2N4O6 — CID 157340805

IUPAC(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.COc1ccc(Cc2ccc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C25H24ClFN2O3.C24H22ClFN2O3/c1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2;1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30/h3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3;2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30)/t20-;19-/m00/s1
InChIKeyBGJHPISZCZIQLS-VPRRGWHLSA-N
MW895.83 g/mol
LogP10.48
Rot. Bonds12

About (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 157340805) has the molecular formula C49H46Cl2F2N4O6 and a molecular weight of 895.83 g/mol. Its IUPAC name is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID157340805
Molecular FormulaC49H46Cl2F2N4O6
Molecular Weight895.83 g/mol
Exact Mass894.28
IUPAC Name(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.COc1ccc(Cc2ccc(N3CCC[C@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C25H24ClFN2O3.C24H22ClFN2O3/c1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2;1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30/h3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3;2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30)/t20-;19-/m00/s1
InChIKeyBGJHPISZCZIQLS-VPRRGWHLSA-N
XLogP10.48
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.83
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(R)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid
CID 42610875
(S)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid
CID 57703695
{[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-methyl-amino}-acetic acid
CID 57703698
2-[Acetyl-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]acetic acid
CID 57703740
(S)-1-[5-(3'-chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-pyrrolidine-2-carboxylic acid
CID 57703785
methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 57703794
1-[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 57703799
1-[5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-pyridin-2-yl]-azetidine-2-carboxylic acid
CID 57703801
2-[[5-[[3-(3-Chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridin-2-yl]-methylamino]acetic acid
CID 68653393
Methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 68653537
(2R)-2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridin-2-yl]-methylamino]propanoic acid
CID 68653687
2-[[5-[[3-(3-Chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridin-2-yl]-methylamino]propanoic acid
CID 68653690

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (CID 157340805) is (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.COc1ccc(Cc2ccc(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]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is BGJHPISZCZIQLS-VPRRGWHLSA-N. The full InChI is InChI=1S/C25H24ClFN2O3.C24H22ClFN2O3/c1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2;1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30/h3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3;2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30)/t20-;19-/m00/s1.
What are the key properties of (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 895.83 g/mol, XLogP of 10.48, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157340805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).