2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine

C125H129F16N21O6S — CID 158671578

About 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine

2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine (PubChem CID 158671578) has the molecular formula C125H129F16N21O6S and a molecular weight of 2357.58 g/mol. Its IUPAC name is 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine
• PubChem CID: 158671578
• Molecular Formula: C125H129F16N21O6S
• Molecular Weight: 2357.58 g/mol
• Exact Mass: 2355.99
• IUPAC Name: 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine
• SMILES: CC(F)(F)Oc1ccc(C2COCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CS(C)(=O)=O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(Cn4ccnc4)cc3)c2F)cc1.CC1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.Cc1ccc(CNc2ncnc(-n3nncc3-c3ccc(C(F)(F)F)cc3)c2F)cn1
• InChI: InChI=1S/C28H28F3N5.C26H26F3N3O4.C26H28F3N3O2S.C25H32F3N3.C20H15F4N7/c1-28(30,31)23-11-9-22(10-12-23)25-3-2-15-36(25)27-26(29)24(33-18-34-27)13-8-20-4-6-21(7-5-20)17-35-16-14-32-19-35;1-26(28,29)36-20-9-7-19(8-10-20)22-15-35-13-12-32(22)25-24(27)21(30-16-31-25)11-6-17-2-4-18(5-3-17)14-23(33)34;1-26(28,29)21-12-10-20(11-13-21)23-4-3-15-32(23)25-24(27)22(30-17-31-25)14-9-18-5-7-19(8-6-18)16-35(2,33)34;1-17-5-7-18(8-6-17)9-14-21-23(26)24(30-16-29-21)31-15-3-4-22(31)19-10-12-20(13-11-19)25(2,27)28;1-12-2-3-13(8-25-12)9-26-18-17(21)19(28-11-27-18)31-16(10-29-30-31)14-4-6-15(7-5-14)20(22,23)24/h4-7,9-12,14,16,18-19,25H,2-3,8,13,15,17H2,1H3;2-5,7-10,16,22H,6,11-15H2,1H3,(H,33,34);5-8,10-13,17,23H,3-4,9,14-16H2,1-2H3;10-13,16-18,22H,3-9,14-15H2,1-2H3;2-8,10-11H,9H2,1H3,(H,26,27,28)
• InChIKey: IEACHYFVOBTJEV-UHFFFAOYSA-N
• XLogP: 27.12
• TPSA: 305.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2357.58
LogP ≤ 5	27.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine?

The IUPAC name of 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine (CID 158671578) is 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine is CC(F)(F)Oc1ccc(C2COCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CS(C)(=O)=O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(Cn4ccnc4)cc3)c2F)cc1.CC1CCC(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.Cc1ccc(CNc2ncnc(-n3nncc3-c3ccc(C(F)(F)F)cc3)c2F)cn1.

What is the InChIKey of 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine?

The InChIKey is IEACHYFVOBTJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5.C26H26F3N3O4.C26H28F3N3O2S.C25H32F3N3.C20H15F4N7/c1-28(30,31)23-11-9-22(10-12-23)25-3-2-15-36(25)27-26(29)24(33-18-34-27)13-8-20-4-6-21(7-5-20)17-35-16-14-32-19-35;1-26(28,29)36-20-9-7-19(8-10-20)22-15-35-13-12-32(22)25-24(27)21(30-16-31-25)11-6-17-2-4-18(5-3-17)14-23(33)34;1-26(28,29)21-12-10-20(11-13-21)23-4-3-15-32(23)25-24(27)22(30-17-31-25)14-9-18-5-7-19(8-6-18)16-35(2,33)34;1-17-5-7-18(8-6-17)9-14-21-23(26)24(30-16-29-21)31-15-3-4-22(31)19-10-12-20(13-11-19)25(2,27)28;1-12-2-3-13(8-25-12)9-26-18-17(21)19(28-11-27-18)31-16(10-29-30-31)14-4-6-15(7-5-14)20(22,23)24/h4-7,9-12,14,16,18-19,25H,2-3,8,13,15,17H2,1H3;2-5,7-10,16,22H,6,11-15H2,1H3,(H,33,34);5-8,10-13,17,23H,3-4,9,14-16H2,1-2H3;10-13,16-18,22H,3-9,14-15H2,1-2H3;2-8,10-11H,9H2,1H3,(H,26,27,28).

What are the key properties of 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine?

2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine has a molecular weight of 2357.58 g/mol, XLogP of 27.12, 36 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 158671578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).