1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

C25H19F2N7O — CID 130204282

IUPAC1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2c(F)cccc2F)n1
InChIInChI=1S/C25H19F2N7O/c1-33-22(6-9-30-33)32-25-29-8-5-21(31-25)16-11-15-7-10-34(24(15)17(12-16)14-28)23(35)13-18-19(26)3-2-4-20(18)27/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,29,31,32)
InChIKeyBHTLQBZSKOASJH-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.90
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204282) has the molecular formula C25H19F2N7O and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204282
Molecular FormulaC25H19F2N7O
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2c(F)cccc2F)n1
InChIInChI=1S/C25H19F2N7O/c1-33-22(6-9-30-33)32-25-29-8-5-21(31-25)16-11-15-7-10-34(24(15)17(12-16)14-28)23(35)13-18-19(26)3-2-4-20(18)27/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,29,31,32)
InChIKeyBHTLQBZSKOASJH-UHFFFAOYSA-N
XLogP3.90
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 130204282) is 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is Cn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2c(F)cccc2F)n1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is BHTLQBZSKOASJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N7O/c1-33-22(6-9-30-33)32-25-29-8-5-21(31-25)16-11-15-7-10-34(24(15)17(12-16)14-28)23(35)13-18-19(26)3-2-4-20(18)27/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,29,31,32).
What are the key properties of 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 471.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).