6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C27H25F5N8 — CID 118413836

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413836) has the molecular formula C27H25F5N8 and a molecular weight of 556.54 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413836
• Molecular Formula: C27H25F5N8
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.21
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H25F5N8/c1-15-21(16-3-5-18(6-4-16)27(30,31)32)38-24(36-15)26(2)7-9-39(10-8-26)23-19-11-20(37-22(19)33-14-34-23)17-12-35-40(13-17)25(28)29/h3-6,11-14,25H,7-10H2,1-2H3,(H,36,38)(H,33,34,37)
• InChIKey: MOWPOFIJZZDRJH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413836) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is MOWPOFIJZZDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N8/c1-15-21(16-3-5-18(6-4-16)27(30,31)32)38-24(36-15)26(2)7-9-39(10-8-26)23-19-11-20(37-22(19)33-14-34-23)17-12-35-40(13-17)25(28)29/h3-6,11-14,25H,7-10H2,1-2H3,(H,36,38)(H,33,34,37).

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 556.54 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).