4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C33H36F2N8O8 — CID 137171579

IUPAC4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NC(C)C(=O)Nc2ccn(C3OC(CO)CC3(F)F)c(=O)n2)cc1
InChIInChI=1S/C33H36F2N8O8/c1-5-36-30(49)27-41-40-26(22-12-21(16(2)3)23(45)13-24(22)46)43(27)19-8-6-18(7-9-19)29(48)37-17(4)28(47)38-25-10-11-42(32(50)39-25)31-33(34,35)14-20(15-44)51-31/h6-13,16-17,20,31,44-46H,5,14-15H2,1-4H3,(H,36,49)(H,37,48)(H,38,39,47,50)
InChIKeyUFUXMTRHDLMACN-UHFFFAOYSA-N
MW710.69 g/mol
LogP2.45
Rot. Bonds11

About 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137171579) has the molecular formula C33H36F2N8O8 and a molecular weight of 710.69 g/mol. Its IUPAC name is 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID137171579
Molecular FormulaC33H36F2N8O8
Molecular Weight710.69 g/mol
Exact Mass710.26
IUPAC Name4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NC(C)C(=O)Nc2ccn(C3OC(CO)CC3(F)F)c(=O)n2)cc1
InChIInChI=1S/C33H36F2N8O8/c1-5-36-30(49)27-41-40-26(22-12-21(16(2)3)23(45)13-24(22)46)43(27)19-8-6-18(7-9-19)29(48)37-17(4)28(47)38-25-10-11-42(32(50)39-25)31-33(34,35)14-20(15-44)51-31/h6-13,16-17,20,31,44-46H,5,14-15H2,1-4H3,(H,36,49)(H,37,48)(H,38,39,47,50)
InChIKeyUFUXMTRHDLMACN-UHFFFAOYSA-N
XLogP2.45
TPSA222.82 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.69
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137171579) is 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)NC(C)C(=O)Nc2ccn(C3OC(CO)CC3(F)F)c(=O)n2)cc1.
What is the InChIKey of 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is UFUXMTRHDLMACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N8O8/c1-5-36-30(49)27-41-40-26(22-12-21(16(2)3)23(45)13-24(22)46)43(27)19-8-6-18(7-9-19)29(48)37-17(4)28(47)38-25-10-11-42(32(50)39-25)31-33(34,35)14-20(15-44)51-31/h6-13,16-17,20,31,44-46H,5,14-15H2,1-4H3,(H,36,49)(H,37,48)(H,38,39,47,50).
What are the key properties of 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?
4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 710.69 g/mol, XLogP of 2.45, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[[1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137171579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).