4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one

C74H90F10N12O4 — CID 157340183

About 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one (PubChem CID 157340183) has the molecular formula C74H90F10N12O4 and a molecular weight of 1401.59 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
• PubChem CID: 157340183
• Molecular Formula: C74H90F10N12O4
• Molecular Weight: 1401.59 g/mol
• Exact Mass: 1400.70
• IUPAC Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
• SMILES: CC(=O)C(CC(C)(C)C)Nc1ncnc(N2CC(C)CC2c2ccc(C(F)(F)F)cc2)c1F.COC(C)(C)CC(C)Cc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F.COc1ccc(CC(Nc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)C(N)=O)cc1
• InChI: InChI=1S/C26H28F3N5O2.C24H30F4N4O.C24H32F3N3O/c1-26(28,29)18-9-7-17(8-10-18)21-4-3-13-34(21)25-22(27)24(31-15-32-25)33-20(23(30)35)14-16-5-11-19(36-2)12-6-16;1-14-10-19(16-6-8-17(9-7-16)24(26,27)28)32(12-14)22-20(25)21(29-13-30-22)31-18(15(2)33)11-23(3,4)5;1-16(14-23(2,3)31-5)13-19-21(25)22(29-15-28-19)30-12-6-7-20(30)17-8-10-18(11-9-17)24(4,26)27/h5-12,15,20-21H,3-4,13-14H2,1-2H3,(H2,30,35)(H,31,32,33);6-9,13-14,18-19H,10-12H2,1-5H3,(H,29,30,31);8-11,15-16,20H,6-7,12-14H2,1-5H3
• InChIKey: BGHOKAZLAZPVAQ-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 189.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.59
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one?

The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one (CID 157340183) is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one.

What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one?

The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one is CC(=O)C(CC(C)(C)C)Nc1ncnc(N2CC(C)CC2c2ccc(C(F)(F)F)cc2)c1F.COC(C)(C)CC(C)Cc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2)c1F.COc1ccc(CC(Nc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)C(N)=O)cc1.

What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one?

The InChIKey is BGHOKAZLAZPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2.C24H30F4N4O.C24H32F3N3O/c1-26(28,29)18-9-7-17(8-10-18)21-4-3-13-34(21)25-22(27)24(31-15-32-25)33-20(23(30)35)14-16-5-11-19(36-2)12-6-16;1-14-10-19(16-6-8-17(9-7-16)24(26,27)28)32(12-14)22-20(25)21(29-13-30-22)31-18(15(2)33)11-23(3,4)5;1-16(14-23(2,3)31-5)13-19-21(25)22(29-15-28-19)30-12-6-7-20(30)17-8-10-18(11-9-17)24(4,26)27/h5-12,15,20-21H,3-4,13-14H2,1-2H3,(H2,30,35)(H,31,32,33);6-9,13-14,18-19H,10-12H2,1-5H3,(H,29,30,31);8-11,15-16,20H,6-7,12-14H2,1-5H3.

What are the key properties of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one?

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one has a molecular weight of 1401.59 g/mol, XLogP of 16.68, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one is sourced from PubChem (CID 157340183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).