2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C42H43F5N6O8S — CID 44535986

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44535986) has the molecular formula C42H43F5N6O8S and a molecular weight of 886.90 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 44535986
• Molecular Formula: C42H43F5N6O8S
• Molecular Weight: 886.90 g/mol
• Exact Mass: 886.28
• IUPAC Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: CN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2cc(Cc3cnn(C)c3)c(=O)nc2SCc2cccc(F)c2F)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C38H37F5N6O2S.C4H6O6/c1-46-16-14-32(15-17-46)49(21-25-6-8-27(9-7-25)28-10-12-31(13-11-28)38(41,42)43)34(50)23-48-22-30(18-26-19-44-47(2)20-26)36(51)45-37(48)52-24-29-4-3-5-33(39)35(29)40;5-1(3(7)8)2(6)4(9)10/h3-13,19-20,22,32H,14-18,21,23-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: CDTJUOAGWNYPNP-LREBCSMRSA-N
• XLogP: 4.82
• TPSA: 191.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.90
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44535986) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2cc(Cc3cnn(C)c3)c(=O)nc2SCc2cccc(F)c2F)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is CDTJUOAGWNYPNP-LREBCSMRSA-N. The full InChI is InChI=1S/C38H37F5N6O2S.C4H6O6/c1-46-16-14-32(15-17-46)49(21-25-6-8-27(9-7-25)28-10-12-31(13-11-28)38(41,42)43)34(50)23-48-22-30(18-26-19-44-47(2)20-26)36(51)45-37(48)52-24-29-4-3-5-33(39)35(29)40;5-1(3(7)8)2(6)4(9)10/h3-13,19-20,22,32H,14-18,21,23-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 886.90 g/mol, XLogP of 4.82, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44535986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).