2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid

C95H104F12N14O9 — CID 160529672

IUPAC2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid
SMILESCC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(OCc3ccc(CC(=O)O)cc3)c2F)cc1
InChIInChI=1S/C26H26F3N3O2.C25H24F3N3O3.2C22H27F3N4O2/c1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-25(27,28)19-10-8-18(9-11-19)20-3-2-12-31(20)23-22(26)24(30-15-29-23)34-14-17-6-4-16(5-7-17)13-21(32)33;2*1-13(2)11-17(19(26)30)31-21-18(23)20(27-12-28-21)29-10-4-5-16(29)14-6-8-15(9-7-14)22(3,24)25/h4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);4-11,15,20H,2-3,12-14H2,1H3,(H,32,33);2*6-9,12-13,16-17H,4-5,10-11H2,1-3H3,(H2,26,30)
InChIKeyQVJIXPDQBAFGIL-UHFFFAOYSA-N
MW1813.94 g/mol
LogP19.45
Rot. Bonds32

About 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid

2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid (PubChem CID 160529672) has the molecular formula C95H104F12N14O9 and a molecular weight of 1813.94 g/mol. Its IUPAC name is 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid
PubChem CID160529672
Molecular FormulaC95H104F12N14O9
Molecular Weight1813.94 g/mol
Exact Mass1812.79
IUPAC Name2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid
SMILESCC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(OCc3ccc(CC(=O)O)cc3)c2F)cc1
InChIInChI=1S/C26H26F3N3O2.C25H24F3N3O3.2C22H27F3N4O2/c1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-25(27,28)19-10-8-18(9-11-19)20-3-2-12-31(20)23-22(26)24(30-15-29-23)34-14-17-6-4-16(5-7-17)13-21(32)33;2*1-13(2)11-17(19(26)30)31-21-18(23)20(27-12-28-21)29-10-4-5-16(29)14-6-8-15(9-7-14)22(3,24)25/h4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);4-11,15,20H,2-3,12-14H2,1H3,(H,32,33);2*6-9,12-13,16-17H,4-5,10-11H2,1-3H3,(H2,26,30)
InChIKeyQVJIXPDQBAFGIL-UHFFFAOYSA-N
XLogP19.45
TPSA304.55 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001813.94
LogP ≤ 519.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide
CID 157904809
2-[6-[5-[4-(1,1-Difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid
CID 158136624
2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)-2-fluorophenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4,4-difluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;N-[(3-ethyloxetan-3-yl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 160037353
4-[[4-(1,1-Difluoroethyl)phenyl]methoxy]-5-fluoro-6-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]pyrimidine;2-[4-[[6-[[4-(1,1-difluoroethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid;2-[4-[[6-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetamide;2-[4-[[4-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetic acid
CID 160812699
2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide
CID 161009999
2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)-2-fluorophenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4,4-difluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-2-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;N-[(1-ethylcyclobutyl)methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 161443720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid (CID 160529672) is 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid is CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(C)CC(Oc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F)C(N)=O.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(OCc3ccc(CC(=O)O)cc3)c2F)cc1.
What is the InChIKey of 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?
The InChIKey is QVJIXPDQBAFGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C25H24F3N3O3.2C22H27F3N4O2/c1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-25(27,28)19-10-8-18(9-11-19)20-3-2-12-31(20)23-22(26)24(30-15-29-23)34-14-17-6-4-16(5-7-17)13-21(32)33;2*1-13(2)11-17(19(26)30)31-21-18(23)20(27-12-28-21)29-10-4-5-16(29)14-6-8-15(9-7-14)22(3,24)25/h4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);4-11,15,20H,2-3,12-14H2,1H3,(H,32,33);2*6-9,12-13,16-17H,4-5,10-11H2,1-3H3,(H2,26,30).
What are the key properties of 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid?
2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 1813.94 g/mol, XLogP of 19.45, 32 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 160529672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).