[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C42H45F2N9O11 — CID 137072948

About [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 137072948) has the molecular formula C42H45F2N9O11 and a molecular weight of 889.87 g/mol. Its IUPAC name is [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 137072948
• Molecular Formula: C42H45F2N9O11
• Molecular Weight: 889.87 g/mol
• Exact Mass: 889.32
• IUPAC Name: [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3ccc(OC(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)c(OC)c3)CC2)cc1
• InChI: InChI=1S/C42H45F2N9O11/c1-5-45-37(58)36-49-48-35(27-19-26(22(2)3)28(55)20-29(27)56)53(36)24-8-6-23(7-9-24)38(59)51-16-14-50(15-17-51)25-10-11-30(31(18-25)62-4)64-41(61)47-33-12-13-52(40(60)46-33)39-42(43,44)34(57)32(21-54)63-39/h6-13,18-20,22,32,34,39,54-57H,5,14-17,21H2,1-4H3,(H,45,58)(H,46,47,60,61)
• InChIKey: CPBBTTPBIPCYEY-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 255.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.87
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 137072948) is [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3ccc(OC(=O)Nc4ccn(C5OC(CO)C(O)C5(F)F)c(=O)n4)c(OC)c3)CC2)cc1.

What is the InChIKey of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is CPBBTTPBIPCYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N9O11/c1-5-45-37(58)36-49-48-35(27-19-26(22(2)3)28(55)20-29(27)56)53(36)24-8-6-23(7-9-24)38(59)51-16-14-50(15-17-51)25-10-11-30(31(18-25)62-4)64-41(61)47-33-12-13-52(40(60)46-33)39-42(43,44)34(57)32(21-54)63-39/h6-13,18-20,22,32,34,39,54-57H,5,14-17,21H2,1-4H3,(H,45,58)(H,46,47,60,61).

What are the key properties of [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?

[4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 889.87 g/mol, XLogP of 3.24, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperazin-1-yl]-2-methoxyphenyl] N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 137072948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).