(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

C26H20F4N6O — CID 137387229

IUPAC(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4F)n3)cc2C1
InChIInChI=1S/C26H20F4N6O/c27-20-6-14(19-9-32-33-10-19)3-4-22(20)34-24-21(28)11-31-23(35-24)15-1-2-16-12-36(13-17(16)5-15)25(37)18-7-26(29,30)8-18/h1-6,9-11,18H,7-8,12-13H2,(H,32,33)(H,31,34,35)
InChIKeyICXBTYKSJDFJRY-UHFFFAOYSA-N
MW508.48 g/mol
LogP5.44
Rot. Bonds5

About (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone

(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 137387229) has the molecular formula C26H20F4N6O and a molecular weight of 508.48 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID137387229
Molecular FormulaC26H20F4N6O
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4F)n3)cc2C1
InChIInChI=1S/C26H20F4N6O/c27-20-6-14(19-9-32-33-10-19)3-4-22(20)34-24-21(28)11-31-23(35-24)15-1-2-16-12-36(13-17(16)5-15)25(37)18-7-26(29,30)8-18/h1-6,9-11,18H,7-8,12-13H2,(H,32,33)(H,31,34,35)
InChIKeyICXBTYKSJDFJRY-UHFFFAOYSA-N
XLogP5.44
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone (CID 137387229) is (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is O=C(C1CC(F)(F)C1)N1Cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4F)n3)cc2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ICXBTYKSJDFJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O/c27-20-6-14(19-9-32-33-10-19)3-4-22(20)34-24-21(28)11-31-23(35-24)15-1-2-16-12-36(13-17(16)5-15)25(37)18-7-26(29,30)8-18/h1-6,9-11,18H,7-8,12-13H2,(H,32,33)(H,31,34,35).
What are the key properties of (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone?
(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 508.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 137387229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).