4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile

C15H11F2N5 — CID 90160956

IUPAC4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(-c2c[nH]c3ncc(C(C)(F)F)cc23)n1
InChIInChI=1S/C15H11F2N5/c1-8-19-5-9(4-18)13(22-8)12-7-21-14-11(12)3-10(6-20-14)15(2,16)17/h3,5-7H,1-2H3,(H,20,21)
InChIKeyQYJRAVRRVYPHND-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.31
Rot. Bonds2

About 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile

4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile (PubChem CID 90160956) has the molecular formula C15H11F2N5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile
PubChem CID90160956
Molecular FormulaC15H11F2N5
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(-c2c[nH]c3ncc(C(C)(F)F)cc23)n1
InChIInChI=1S/C15H11F2N5/c1-8-19-5-9(4-18)13(22-8)12-7-21-14-11(12)3-10(6-20-14)15(2,16)17/h3,5-7H,1-2H3,(H,20,21)
InChIKeyQYJRAVRRVYPHND-UHFFFAOYSA-N
XLogP3.31
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile (CID 90160956) is 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile is Cc1ncc(C#N)c(-c2c[nH]c3ncc(C(C)(F)F)cc23)n1.
What is the InChIKey of 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile?
The InChIKey is QYJRAVRRVYPHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5/c1-8-19-5-9(4-18)13(22-8)12-7-21-14-11(12)3-10(6-20-14)15(2,16)17/h3,5-7H,1-2H3,(H,20,21).
What are the key properties of 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile?
4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 299.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 90160956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).