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

C29H32F2N8O — CID 118413921

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)cc1C
InChIInChI=1S/C29H32F2N8O/c1-5-40-23-7-6-19(12-17(23)2)24-18(3)35-27(37-24)29(4)8-10-38(11-9-29)26-21-13-22(36-25(21)32-16-33-26)20-14-34-39(15-20)28(30)31/h6-7,12-16,28H,5,8-11H2,1-4H3,(H,35,37)(H,32,33,36)
InChIKeyZPGHQSQOTIQTFX-UHFFFAOYSA-N
MW546.63 g/mol
LogP6.18
Rot. Bonds7

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413921) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413921
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)cc1C
InChIInChI=1S/C29H32F2N8O/c1-5-40-23-7-6-19(12-17(23)2)24-18(3)35-27(37-24)29(4)8-10-38(11-9-29)26-21-13-22(36-25(21)32-16-33-26)20-14-34-39(15-20)28(30)31/h6-7,12-16,28H,5,8-11H2,1-4H3,(H,35,37)(H,32,33,36)
InChIKeyZPGHQSQOTIQTFX-UHFFFAOYSA-N
XLogP6.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl substituted pyrazole, 27
CID 23648674
2-(4-(2-(1H-imidazol-1-yl)ethoxy)phenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 10294883
(2S)-1-[2-(difluoromethyl)-4-pyrazolo[1,5-a]pyrimidin-7-ylphenoxy]-2,4-dimethylpentan-2-amine
CID 135284803
1-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(2,3-dimethyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12020642
6-[5-(6-methyl-2-pyridinyl)-2-(phenoxymethyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 54766018
3-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766930
4-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766931
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2-(trifluoromethoxy)aniline
CID 54767085
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 54767086
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-4-(trifluoromethoxy)aniline
CID 54767087
1-(2,3-dihydro-benzofuran-5-ylmethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine
CID 59341790
3-[3-Fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68962036

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413921) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2C)cc1C.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ZPGHQSQOTIQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-5-40-23-7-6-19(12-17(23)2)24-18(3)35-27(37-24)29(4)8-10-38(11-9-29)26-21-13-22(36-25(21)32-16-33-26)20-14-34-39(15-20)28(30)31/h6-7,12-16,28H,5,8-11H2,1-4H3,(H,35,37)(H,32,33,36).
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 546.63 g/mol, XLogP of 6.18, 7 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-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).