1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile

C21H22F2N4O — CID 141298540

IUPAC1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)c(C1N=CC=CN1C(CF)CF)n2C1CCC1
InChIInChI=1S/C21H22F2N4O/c1-28-16-6-7-19-17(10-16)18(13-24)20(27(19)14-4-2-5-14)21-25-8-3-9-26(21)15(11-22)12-23/h3,6-10,14-15,21H,2,4-5,11-12H2,1H3
InChIKeyNHXZIYFXUSVNAC-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.45
Rot. Bonds6

About 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile

1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile (PubChem CID 141298540) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile
PubChem CID141298540
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)c(C1N=CC=CN1C(CF)CF)n2C1CCC1
InChIInChI=1S/C21H22F2N4O/c1-28-16-6-7-19-17(10-16)18(13-24)20(27(19)14-4-2-5-14)21-25-8-3-9-26(21)15(11-22)12-23/h3,6-10,14-15,21H,2,4-5,11-12H2,1H3
InChIKeyNHXZIYFXUSVNAC-UHFFFAOYSA-N
XLogP4.45
TPSA53.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile (CID 141298540) is 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile is COc1ccc2c(c1)c(C#N)c(C1N=CC=CN1C(CF)CF)n2C1CCC1.
What is the InChIKey of 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile?
The InChIKey is NHXZIYFXUSVNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-28-16-6-7-19-17(10-16)18(13-24)20(27(19)14-4-2-5-14)21-25-8-3-9-26(21)15(11-22)12-23/h3,6-10,14-15,21H,2,4-5,11-12H2,1H3.
What are the key properties of 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile?
1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile has a molecular weight of 384.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methoxyindole-3-carbonitrile is sourced from PubChem (CID 141298540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).