2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C21H15F2N5O2 — CID 172556493

IUPAC2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(OC(F)F)nc3)cc2c1C#N
InChIInChI=1S/C21H15F2N5O2/c1-10-3-4-17(29)11(2)18(10)15-9-25-19-13(14(15)6-24)5-16(28-19)12-7-26-21(27-8-12)30-20(22)23/h3-5,7-9,20,29H,1-2H3,(H,25,28)
InChIKeyILHPRZUICZJISV-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.48
Rot. Bonds4

About 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 172556493) has the molecular formula C21H15F2N5O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID172556493
Molecular FormulaC21H15F2N5O2
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Name2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(OC(F)F)nc3)cc2c1C#N
InChIInChI=1S/C21H15F2N5O2/c1-10-3-4-17(29)11(2)18(10)15-9-25-19-13(14(15)6-24)5-16(28-19)12-7-26-21(27-8-12)30-20(22)23/h3-5,7-9,20,29H,1-2H3,(H,25,28)
InChIKeyILHPRZUICZJISV-UHFFFAOYSA-N
XLogP4.48
TPSA107.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 172556493) is 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(OC(F)F)nc3)cc2c1C#N.
What is the InChIKey of 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is ILHPRZUICZJISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2/c1-10-3-4-17(29)11(2)18(10)15-9-25-19-13(14(15)6-24)5-16(28-19)12-7-26-21(27-8-12)30-20(22)23/h3-5,7-9,20,29H,1-2H3,(H,25,28).
What are the key properties of 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 407.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)pyrimidin-5-yl]-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 172556493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).