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

C29H26F2N8O — CID 118356312

IUPAC5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)nc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C29H26F2N8O/c1-17-24(18-4-3-5-21(12-18)40-28(30)31)38-27(36-17)29(2)8-10-39(11-9-29)26-22-13-23(37-25(22)34-16-35-26)19-6-7-20(14-32)33-15-19/h3-7,12-13,15-16,28H,8-11H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyNUJYHLLTAWHYJV-UHFFFAOYSA-N
MW540.58 g/mol
LogP5.75
Rot. Bonds6

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

5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile (PubChem CID 118356312) has the molecular formula C29H26F2N8O and a molecular weight of 540.58 g/mol. Its IUPAC name is 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
PubChem CID118356312
Molecular FormulaC29H26F2N8O
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)nc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C29H26F2N8O/c1-17-24(18-4-3-5-21(12-18)40-28(30)31)38-27(36-17)29(2)8-10-39(11-9-29)26-22-13-23(37-25(22)34-16-35-26)19-6-7-20(14-32)33-15-19/h3-7,12-13,15-16,28H,8-11H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyNUJYHLLTAWHYJV-UHFFFAOYSA-N
XLogP5.75
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile (CID 118356312) is 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5ccc(C#N)nc5)cc34)CC2)nc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The InChIKey is NUJYHLLTAWHYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O/c1-17-24(18-4-3-5-21(12-18)40-28(30)31)38-27(36-17)29(2)8-10-39(11-9-29)26-22-13-23(37-25(22)34-16-35-26)19-6-7-20(14-32)33-15-19/h3-7,12-13,15-16,28H,8-11H2,1-2H3,(H,36,38)(H,34,35,37).
What are the key properties of 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile has a molecular weight of 540.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118356312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).