4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

C57H53F4N15O — CID 130455743

IUPAC4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2Cn2c(-c3ccc(C#N)cc3)cc3c(N4CCC(C)(c5nc(-c6ccc(C(F)F)cc6)c(C)[nH]5)CC4)ncnc32)c1
InChIInChI=1S/C57H53F4N15O/c1-33-46(36-12-14-37(15-13-36)48(58)59)71-53(68-33)56(2)16-22-74(23-17-56)51-42-26-45(35-10-8-34(27-62)9-11-35)75(52(42)66-32-65-51)30-44-47(38-6-5-7-40(24-38)77-4)72-54(70-44)57(3)18-20-73(21-19-57)50-41-25-43(69-49(41)63-31-64-50)39-28-67-76(29-39)55(60)61/h5-15,24-26,28-29,31-32,48,55H,16-23,30H2,1-4H3,(H,68,71)(H,70,72)(H,63,64,69)
InChIKeyKBAHMOAMWAYEPO-UHFFFAOYSA-N
MW1040.15 g/mol
LogP11.70
Rot. Bonds13

About 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 130455743) has the molecular formula C57H53F4N15O and a molecular weight of 1040.15 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID130455743
Molecular FormulaC57H53F4N15O
Molecular Weight1040.15 g/mol
Exact Mass1039.45
IUPAC Name4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2Cn2c(-c3ccc(C#N)cc3)cc3c(N4CCC(C)(c5nc(-c6ccc(C(F)F)cc6)c(C)[nH]5)CC4)ncnc32)c1
InChIInChI=1S/C57H53F4N15O/c1-33-46(36-12-14-37(15-13-36)48(58)59)71-53(68-33)56(2)16-22-74(23-17-56)51-42-26-45(35-10-8-34(27-62)9-11-35)75(52(42)66-32-65-51)30-44-47(38-6-5-7-40(24-38)77-4)72-54(70-44)57(3)18-20-73(21-19-57)50-41-25-43(69-49(41)63-31-64-50)39-28-67-76(29-39)55(60)61/h5-15,24-26,28-29,31-32,48,55H,16-23,30H2,1-4H3,(H,68,71)(H,70,72)(H,63,64,69)
InChIKeyKBAHMOAMWAYEPO-UHFFFAOYSA-N
XLogP11.70
TPSA186.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.15
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 130455743) is 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is COc1cccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6cnn(C(F)F)c6)cc45)CC3)[nH]c2Cn2c(-c3ccc(C#N)cc3)cc3c(N4CCC(C)(c5nc(-c6ccc(C(F)F)cc6)c(C)[nH]5)CC4)ncnc32)c1.
What is the InChIKey of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is KBAHMOAMWAYEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53F4N15O/c1-33-46(36-12-14-37(15-13-36)48(58)59)71-53(68-33)56(2)16-22-74(23-17-56)51-42-26-45(35-10-8-34(27-62)9-11-35)75(52(42)66-32-65-51)30-44-47(38-6-5-7-40(24-38)77-4)72-54(70-44)57(3)18-20-73(21-19-57)50-41-25-43(69-49(41)63-31-64-50)39-28-67-76(29-39)55(60)61/h5-15,24-26,28-29,31-32,48,55H,16-23,30H2,1-4H3,(H,68,71)(H,70,72)(H,63,64,69).
What are the key properties of 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 1040.15 g/mol, XLogP of 11.70, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 130455743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).