4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C79H95ClF8N10O9 — CID 161059040

IUPAC4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCOCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.CC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.Cc1nccc(Cl)n1
InChIInChI=1S/C37H43F4N5O4.C37H47F4N3O5.C5H5ClN2/c1-5-24-19-45(20-30(24)29-11-8-27(37(39,40)41)18-32(29)44-16-13-26(14-17-44)34(47)50-4)35(48)36(38)22-46(33-12-15-42-23(2)43-33)21-31(36)25-6-9-28(49-3)10-7-25;1-4-24-20-43(21-31(24)30-10-7-27(37(39,40)41)19-33(30)42-15-11-26(12-16-42)34(45)48-3)35(46)36(38)23-44(28-13-17-49-18-14-28)22-32(36)25-5-8-29(47-2)9-6-25;1-4-7-3-2-5(6)8-4/h6-12,15,18,24,26,30-31H,5,13-14,16-17,19-22H2,1-4H3;5-10,19,24,26,28,31-32H,4,11-18,20-23H2,1-3H3;2-3H,1H3/t24-,30-,31-,36-;24-,31-,32-,36-;/m00./s1
InChIKeyUDDMUKBROFESOH-DQVDVASYSA-N
MW1516.13 g/mol
LogP13.65
Rot. Bonds16

About 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 161059040) has the molecular formula C79H95ClF8N10O9 and a molecular weight of 1516.13 g/mol. Its IUPAC name is 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID161059040
Molecular FormulaC79H95ClF8N10O9
Molecular Weight1516.13 g/mol
Exact Mass1514.68
IUPAC Name4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCOCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.CC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.Cc1nccc(Cl)n1
InChIInChI=1S/C37H43F4N5O4.C37H47F4N3O5.C5H5ClN2/c1-5-24-19-45(20-30(24)29-11-8-27(37(39,40)41)18-32(29)44-16-13-26(14-17-44)34(47)50-4)35(48)36(38)22-46(33-12-15-42-23(2)43-33)21-31(36)25-6-9-28(49-3)10-7-25;1-4-24-20-43(21-31(24)30-10-7-27(37(39,40)41)19-33(30)42-15-11-26(12-16-42)34(45)48-3)35(46)36(38)23-44(28-13-17-49-18-14-28)22-32(36)25-5-8-29(47-2)9-6-25;1-4-7-3-2-5(6)8-4/h6-12,15,18,24,26,30-31H,5,13-14,16-17,19-22H2,1-4H3;5-10,19,24,26,28,31-32H,4,11-18,20-23H2,1-3H3;2-3H,1H3/t24-,30-,31-,36-;24-,31-,32-,36-;/m00./s1
InChIKeyUDDMUKBROFESOH-DQVDVASYSA-N
XLogP13.65
TPSA185.43 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.13
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550932
methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118551068
1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736872
1-[2-[(3S,4R)-4-iodo-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749064
methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130186898
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186908
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186974
1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186986
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 130187090
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyrimidin-2-ylpyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195581
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195772
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 130195884

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 161059040) is 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCOCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.CC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.Cc1nccc(Cl)n1.
What is the InChIKey of 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is UDDMUKBROFESOH-DQVDVASYSA-N. The full InChI is InChI=1S/C37H43F4N5O4.C37H47F4N3O5.C5H5ClN2/c1-5-24-19-45(20-30(24)29-11-8-27(37(39,40)41)18-32(29)44-16-13-26(14-17-44)34(47)50-4)35(48)36(38)22-46(33-12-15-42-23(2)43-33)21-31(36)25-6-9-28(49-3)10-7-25;1-4-24-20-43(21-31(24)30-10-7-27(37(39,40)41)19-33(30)42-15-11-26(12-16-42)34(45)48-3)35(46)36(38)23-44(28-13-17-49-18-14-28)22-32(36)25-5-8-29(47-2)9-6-25;1-4-7-3-2-5(6)8-4/h6-12,15,18,24,26,30-31H,5,13-14,16-17,19-22H2,1-4H3;5-10,19,24,26,28,31-32H,4,11-18,20-23H2,1-3H3;2-3H,1H3/t24-,30-,31-,36-;24-,31-,32-,36-;/m00./s1.
What are the key properties of 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 1516.13 g/mol, XLogP of 13.65, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylpyrimidine;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;methyl 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 161059040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).