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

C21H22F2N4 — CID 141298648

IUPAC1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile
SMILESCc1ccc2c(c1)c(C#N)c(C1N=CC=CN1C(CF)CF)n2C1CCC1
InChIInChI=1S/C21H22F2N4/c1-14-6-7-19-17(10-14)18(13-24)20(27(19)15-4-2-5-15)21-25-8-3-9-26(21)16(11-22)12-23/h3,6-10,15-16,21H,2,4-5,11-12H2,1H3
InChIKeyIVLOEZWBOZGQSJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.75
Rot. Bonds5

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

1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile (PubChem CID 141298648) has the molecular formula C21H22F2N4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile
PubChem CID141298648
Molecular FormulaC21H22F2N4
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile
SMILESCc1ccc2c(c1)c(C#N)c(C1N=CC=CN1C(CF)CF)n2C1CCC1
InChIInChI=1S/C21H22F2N4/c1-14-6-7-19-17(10-14)18(13-24)20(27(19)15-4-2-5-15)21-25-8-3-9-26(21)16(11-22)12-23/h3,6-10,15-16,21H,2,4-5,11-12H2,1H3
InChIKeyIVLOEZWBOZGQSJ-UHFFFAOYSA-N
XLogP4.75
TPSA44.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methylindole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile (CID 141298648) is 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile is Cc1ccc2c(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-methylindole-3-carbonitrile?
The InChIKey is IVLOEZWBOZGQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4/c1-14-6-7-19-17(10-14)18(13-24)20(27(19)15-4-2-5-15)21-25-8-3-9-26(21)16(11-22)12-23/h3,6-10,15-16,21H,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-methylindole-3-carbonitrile?
1-cyclobutyl-2-[1-(1,3-difluoropropan-2-yl)-2H-pyrimidin-2-yl]-5-methylindole-3-carbonitrile has a molecular weight of 368.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylindole-3-carbonitrile is sourced from PubChem (CID 141298648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).