N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide

C44H51F2N11O10 — CID 137032600

About N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide

N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 137032600) has the molecular formula C44H51F2N11O10 and a molecular weight of 931.95 g/mol. Its IUPAC name is N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 137032600
• Molecular Formula: C44H51F2N11O10
• Molecular Weight: 931.95 g/mol
• Exact Mass: 931.38
• IUPAC Name: N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)NC(C(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)C(C)C)cn3)CC2)cc1
• InChI: InChI=1S/C44H51F2N11O10/c1-6-47-41(64)38-54-53-37(28-17-27(22(2)3)30(59)18-31(28)60)57(38)24-7-9-25(10-8-24)66-26-11-14-55(15-12-26)34-20-48-29(19-49-34)39(62)52-35(23(4)5)40(63)50-33-13-16-56(43(65)51-33)42-44(45,46)36(61)32(21-58)67-42/h7-10,13,16-20,22-23,26,32,35-36,42,58-61H,6,11-12,14-15,21H2,1-5H3,(H,47,64)(H,52,62)(H,50,51,63,65)
• InChIKey: PQUFFINJGGUOJW-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 281.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.95
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide (CID 137032600) is N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(c3cnc(C(=O)NC(C(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)C(C)C)cn3)CC2)cc1.

What is the InChIKey of N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is PQUFFINJGGUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F2N11O10/c1-6-47-41(64)38-54-53-37(28-17-27(22(2)3)30(59)18-31(28)60)57(38)24-7-9-25(10-8-24)66-26-11-14-55(15-12-26)34-20-48-29(19-49-34)39(62)52-35(23(4)5)40(63)50-33-13-16-56(43(65)51-33)42-44(45,46)36(61)32(21-58)67-42/h7-10,13,16-20,22-23,26,32,35-36,42,58-61H,6,11-12,14-15,21H2,1-5H3,(H,47,64)(H,52,62)(H,50,51,63,65).

What are the key properties of N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide?

N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 931.95 g/mol, XLogP of 2.89, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 137032600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).