2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one

C26H21F3N6O — CID 137387300

IUPAC2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2CN1CC1CC(F)(F)C1
InChIInChI=1S/C26H21F3N6O/c27-22-12-30-23(34-24(22)33-20-5-3-16(4-6-20)19-10-31-32-11-19)17-1-2-18-14-35(25(36)21(18)7-17)13-15-8-26(28,29)9-15/h1-7,10-12,15H,8-9,13-14H2,(H,31,32)(H,30,33,34)
InChIKeyVHERAAAPVMPVPT-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.42
Rot. Bonds6

About 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one

2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one (PubChem CID 137387300) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one
PubChem CID137387300
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2CN1CC1CC(F)(F)C1
InChIInChI=1S/C26H21F3N6O/c27-22-12-30-23(34-24(22)33-20-5-3-16(4-6-20)19-10-31-32-11-19)17-1-2-18-14-35(25(36)21(18)7-17)13-15-8-26(28,29)9-15/h1-7,10-12,15H,8-9,13-14H2,(H,31,32)(H,30,33,34)
InChIKeyVHERAAAPVMPVPT-UHFFFAOYSA-N
XLogP5.42
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one (CID 137387300) is 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)ccc2CN1CC1CC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one?
The InChIKey is VHERAAAPVMPVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c27-22-12-30-23(34-24(22)33-20-5-3-16(4-6-20)19-10-31-32-11-19)17-1-2-18-14-35(25(36)21(18)7-17)13-15-8-26(28,29)9-15/h1-7,10-12,15H,8-9,13-14H2,(H,31,32)(H,30,33,34).
What are the key properties of 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one?
2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one has a molecular weight of 490.49 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methyl]-6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 137387300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).