2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

C121H131F16N23O6 — CID 159037138

About 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 159037138) has the molecular formula C121H131F16N23O6 and a molecular weight of 2307.50 g/mol. Its IUPAC name is 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
• PubChem CID: 159037138
• Molecular Formula: C121H131F16N23O6
• Molecular Weight: 2307.50 g/mol
• Exact Mass: 2306.04
• IUPAC Name: 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
• SMILES: CC(=O)N1CCC(CNc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.CC(F)(F)Oc1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc[n+]([O-])c3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCc3cc[n+]([O-])cc3)c2F)cc1.Fc1c(NCC2CCC(CC3=NN=CC3)CC2)ncnc1N1CCCC1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H30F4N6.C26H26F3N3O3.C24H30F3N5O.C23H23F3N4O.C22H22F3N5O/c27-23-24(31-15-18-5-3-17(4-6-18)14-21-11-12-34-35-21)32-16-33-25(23)36-13-1-2-22(36)19-7-9-20(10-8-19)26(28,29)30;1-26(28,29)35-20-11-9-19(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;1-16(33)31-12-9-17(10-13-31)14-28-22-21(25)23(30-15-29-22)32-11-3-4-20(32)18-5-7-19(8-6-18)24(2,26)27;1-23(25,26)18-9-7-17(8-10-18)20-5-3-13-30(20)22-21(24)19(27-15-28-22)11-6-16-4-2-12-29(31)14-16;1-22(24,25)17-6-4-16(5-7-17)18-3-2-10-30(18)21-19(23)20(27-14-28-21)26-13-15-8-11-29(31)12-9-15/h7-10,12,16-18,22H,1-6,11,13-15H2,(H,31,32,33);4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);5-8,15,17,20H,3-4,9-14H2,1-2H3,(H,28,29,30);2,4,7-10,12,14-15,20H,3,5-6,11,13H2,1H3;4-9,11-12,14,18H,2-3,10,13H2,1H3,(H,26,27,28)
• InChIKey: JVPCJCJNQBTBSD-UHFFFAOYSA-N
• XLogP: 25.32
• TPSA: 326.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.50
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The IUPAC name of 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 159037138) is 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is CC(=O)N1CCC(CNc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)CC1.CC(F)(F)Oc1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc[n+]([O-])c3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(NCc3cc[n+]([O-])cc3)c2F)cc1.Fc1c(NCC2CCC(CC3=NN=CC3)CC2)ncnc1N1CCCC1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

The InChIKey is JVPCJCJNQBTBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6.C26H26F3N3O3.C24H30F3N5O.C23H23F3N4O.C22H22F3N5O/c27-23-24(31-15-18-5-3-17(4-6-18)14-21-11-12-34-35-21)32-16-33-25(23)36-13-1-2-22(36)19-7-9-20(10-8-19)26(28,29)30;1-26(28,29)35-20-11-9-19(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;1-16(33)31-12-9-17(10-13-31)14-28-22-21(25)23(30-15-29-22)32-11-3-4-20(32)18-5-7-19(8-6-18)24(2,26)27;1-23(25,26)18-9-7-17(8-10-18)20-5-3-13-30(20)22-21(24)19(27-15-28-22)11-6-16-4-2-12-29(31)14-16;1-22(24,25)17-6-4-16(5-7-17)18-3-2-10-30(18)21-19(23)20(27-14-28-21)26-13-15-8-11-29(31)12-9-15/h7-10,12,16-18,22H,1-6,11,13-15H2,(H,31,32,33);4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);5-8,15,17,20H,3-4,9-14H2,1-2H3,(H,28,29,30);2,4,7-10,12,14-15,20H,3,5-6,11,13H2,1H3;4-9,11-12,14,18H,2-3,10,13H2,1H3,(H,26,27,28).

What are the key properties of 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?

2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 2307.50 g/mol, XLogP of 25.32, 34 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[2-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrimidin-4-amine;1-[4-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-N-[[4-(4H-pyrazol-3-ylmethyl)cyclohexyl]methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 159037138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).