2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C42H46F6N12O6 — CID 158490945

About 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 158490945) has the molecular formula C42H46F6N12O6 and a molecular weight of 928.90 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 158490945
• Molecular Formula: C42H46F6N12O6
• Molecular Weight: 928.90 g/mol
• Exact Mass: 928.36
• IUPAC Name: 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
• SMILES: C[C@@](O)(C(=O)CC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1)C(F)(F)F.C[C@](O)(C(=O)CC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1)C(F)(F)F
• InChI: InChI=1S/2C21H23F3N6O3/c2*1-20(33,21(22,23)24)15(31)10-12-2-4-13(5-3-12)27-18(32)17-16-14(6-7-26-16)28-19(29-17)30-9-8-25-11-30/h2*6-9,11-13,26,33H,2-5,10H2,1H3,(H,27,32)/t2*12?,13?,20-/m10/s1
• InChIKey: HIRNKGUKRQGTCJ-OVEMOCOJSA-N
• XLogP: 5.41
• TPSA: 251.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.90
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 158490945) is 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is C[C@@](O)(C(=O)CC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1)C(F)(F)F.C[C@](O)(C(=O)CC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1)C(F)(F)F.

What is the InChIKey of 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is HIRNKGUKRQGTCJ-OVEMOCOJSA-N. The full InChI is InChI=1S/2C21H23F3N6O3/c2*1-20(33,21(22,23)24)15(31)10-12-2-4-13(5-3-12)27-18(32)17-16-14(6-7-26-16)28-19(29-17)30-9-8-25-11-30/h2*6-9,11-13,26,33H,2-5,10H2,1H3,(H,27,32)/t2*12?,13?,20-/m10/s1.

What are the key properties of 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?

2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 928.90 g/mol, XLogP of 5.41, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazol-1-yl-N-[4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-imidazol-1-yl-N-[4-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 158490945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).