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

C30H27F2N7O — CID 118356303

IUPAC4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C30H27F2N7O/c1-18-25(21-4-3-5-22(14-21)40-29(31)32)38-28(36-18)30(2)10-12-39(13-11-30)27-23-15-24(37-26(23)34-17-35-27)20-8-6-19(16-33)7-9-20/h3-9,14-15,17,29H,10-13H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyKTSSMMXJUZRGPM-UHFFFAOYSA-N
MW539.59 g/mol
LogP6.35
Rot. Bonds6

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

4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118356303) has the molecular formula C30H27F2N7O and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID118356303
Molecular FormulaC30H27F2N7O
Molecular Weight539.59 g/mol
Exact Mass539.22
IUPAC Name4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C30H27F2N7O/c1-18-25(21-4-3-5-22(14-21)40-29(31)32)38-28(36-18)30(2)10-12-39(13-11-30)27-23-15-24(37-26(23)34-17-35-27)20-8-6-19(16-33)7-9-20/h3-9,14-15,17,29H,10-13H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyKTSSMMXJUZRGPM-UHFFFAOYSA-N
XLogP6.35
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118356303) is 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is KTSSMMXJUZRGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O/c1-18-25(21-4-3-5-22(14-21)40-29(31)32)38-28(36-18)30(2)10-12-39(13-11-30)27-23-15-24(37-26(23)34-17-35-27)20-8-6-19(16-33)7-9-20/h3-9,14-15,17,29H,10-13H2,1-2H3,(H,36,38)(H,34,35,37).
What are the key properties of 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 539.59 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118356303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).