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

C26H26F2N8O — CID 118414052

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)c1
InChIInChI=1S/C26H26F2N8O/c1-15-22(17-4-3-5-19(10-17)37-2)34-23(32-15)16-6-8-35(9-7-16)25-20-11-21(33-24(20)29-14-30-25)18-12-31-36(13-18)26(27)28/h3-5,10-14,16,26H,6-9H2,1-2H3,(H,32,34)(H,29,30,33)
InChIKeyGTOKYOYWRMDMPY-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.31
Rot. Bonds6

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118414052) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118414052
Molecular FormulaC26H26F2N8O
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)c1
InChIInChI=1S/C26H26F2N8O/c1-15-22(17-4-3-5-19(10-17)37-2)34-23(32-15)16-6-8-35(9-7-16)25-20-11-21(33-24(20)29-14-30-25)18-12-31-36(13-18)26(27)28/h3-5,10-14,16,26H,6-9H2,1-2H3,(H,32,34)(H,29,30,33)
InChIKeyGTOKYOYWRMDMPY-UHFFFAOYSA-N
XLogP5.31
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-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-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118414052) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-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-[4-(3-methoxyphenyl)-5-methyl-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-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1cccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)c1.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is GTOKYOYWRMDMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O/c1-15-22(17-4-3-5-19(10-17)37-2)34-23(32-15)16-6-8-35(9-7-16)25-20-11-21(33-24(20)29-14-30-25)18-12-31-36(13-18)26(27)28/h3-5,10-14,16,26H,6-9H2,1-2H3,(H,32,34)(H,29,30,33).
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 504.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118414052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).