6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C30H25F3N6O — CID 130455489

About 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 130455489) has the molecular formula C30H25F3N6O and a molecular weight of 542.57 g/mol. Its IUPAC name is 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 130455489
• Molecular Formula: C30H25F3N6O
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.20
• IUPAC Name: 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(OC)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)cc1
• InChI: InChI=1S/C30H25F3N6O/c1-3-18-4-6-19(7-5-18)24-16-23-28(36-24)34-17-35-29(23)39-14-12-21(13-15-39)27-37-25(26(38-27)30(31,32)33)20-8-10-22(40-2)11-9-20/h1,4-11,16-17,21H,12-15H2,2H3,(H,37,38)(H,34,35,36)
• InChIKey: MLNBBRZPGMZJIC-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 130455489) is 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(OC)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)cc1.

What is the InChIKey of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is MLNBBRZPGMZJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O/c1-3-18-4-6-19(7-5-18)24-16-23-28(36-24)34-17-35-29(23)39-14-12-21(13-15-39)27-37-25(26(38-27)30(31,32)33)20-8-10-22(40-2)11-9-20/h1,4-11,16-17,21H,12-15H2,2H3,(H,37,38)(H,34,35,36).

What are the key properties of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 542.57 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 130455489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).