2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)

C95H111ClF14N16O5 — CID 158400410

About 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)

2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one) (PubChem CID 158400410) has the molecular formula C95H111ClF14N16O5 and a molecular weight of 1858.46 g/mol. Its IUPAC name is 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one).

Molecular Properties

• Compound Name: 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)
• PubChem CID: 158400410
• Molecular Formula: C95H111ClF14N16O5
• Molecular Weight: 1858.46 g/mol
• Exact Mass: 1856.84
• IUPAC Name: 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)
• SMILES: CC(=O)C(CC(C)C)Nc1ncnc(N2CC(C)CC2c2ccc(C(F)(F)F)cc2)c1F.CC(=O)C(CC(C)C)Nc1ncnc(N2CC(C)CC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2Cl)c1F)C(N)=O.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1
• InChI: InChI=1S/C26H26F3N3O2.C23H29ClF3N5O.2C23H28F4N4O/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;1-22(2,3)11-16(19(28)33)31-20-18(25)21(30-12-29-20)32-9-5-6-17(32)14-8-7-13(10-15(14)24)23(4,26)27;2*1-13(2)9-18(15(4)32)30-21-20(24)22(29-12-28-21)31-11-14(3)10-19(31)16-5-7-17(8-6-16)23(25,26)27/h4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);7-8,10,12,16-17H,5-6,9,11H2,1-4H3,(H2,28,33)(H,29,30,31);2*5-8,12-14,18-19H,9-11H2,1-4H3,(H,28,29,30)
• InChIKey: GYAOCTIVPDXCIM-UHFFFAOYSA-N
• XLogP: 22.18
• TPSA: 266.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.46
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)?

The IUPAC name of 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one) (CID 158400410) is 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one).

What is the SMILES notation for 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)?

The canonical SMILES for 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one) is CC(=O)C(CC(C)C)Nc1ncnc(N2CC(C)CC2c2ccc(C(F)(F)F)cc2)c1F.CC(=O)C(CC(C)C)Nc1ncnc(N2CC(C)CC2c2ccc(C(F)(F)F)cc2)c1F.CC(C)(C)CC(Nc1ncnc(N2CCCC2c2ccc(C(C)(F)F)cc2Cl)c1F)C(N)=O.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3ccc(CC(=O)O)cc3)c2F)cc1.

What is the InChIKey of 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)?

The InChIKey is GYAOCTIVPDXCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2.C23H29ClF3N5O.2C23H28F4N4O/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;1-22(2,3)11-16(19(28)33)31-20-18(25)21(30-12-29-20)32-9-5-6-17(32)14-8-7-13(10-15(14)24)23(4,26)27;2*1-13(2)9-18(15(4)32)30-21-20(24)22(29-12-28-21)31-11-14(3)10-19(31)16-5-7-17(8-6-16)23(25,26)27/h4-7,9-12,16,22H,2-3,8,13-15H2,1H3,(H,33,34);7-8,10,12,16-17H,5-6,9,11H2,1-4H3,(H2,28,33)(H,29,30,31);2*5-8,12-14,18-19H,9-11H2,1-4H3,(H,28,29,30).

What are the key properties of 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one)?

2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one) has a molecular weight of 1858.46 g/mol, XLogP of 22.18, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-[2-chloro-4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one) is sourced from PubChem (CID 158400410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).