7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine

C25H19F2N5O — CID 46202084

IUPAC7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine
SMILESCOc1c(C)cc(C2(c3ccnc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1F
InChIInChI=1S/C25H19F2N5O/c1-14-8-17(9-20(27)23(14)33-2)25(18-4-3-5-19(26)22(18)24(28)32-25)16-6-7-31-21(10-16)15-11-29-13-30-12-15/h3-13H,1-2H3,(H2,28,32)
InChIKeyBFFLVDCVWYROAY-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.14
Rot. Bonds4

About 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine

7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine (PubChem CID 46202084) has the molecular formula C25H19F2N5O and a molecular weight of 443.46 g/mol. Its IUPAC name is 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine.

Molecular Properties

Compound Name7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine
PubChem CID46202084
Molecular FormulaC25H19F2N5O
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine
SMILESCOc1c(C)cc(C2(c3ccnc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1F
InChIInChI=1S/C25H19F2N5O/c1-14-8-17(9-20(27)23(14)33-2)25(18-4-3-5-19(26)22(18)24(28)32-25)16-6-7-31-21(10-16)15-11-29-13-30-12-15/h3-13H,1-2H3,(H2,28,32)
InChIKeyBFFLVDCVWYROAY-UHFFFAOYSA-N
XLogP4.14
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine?
The IUPAC name of 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine (CID 46202084) is 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine.
What is the SMILES notation for 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine?
The canonical SMILES for 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine is COc1c(C)cc(C2(c3ccnc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1F.
What is the InChIKey of 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine?
The InChIKey is BFFLVDCVWYROAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O/c1-14-8-17(9-20(27)23(14)33-2)25(18-4-3-5-19(26)22(18)24(28)32-25)16-6-7-31-21(10-16)15-11-29-13-30-12-15/h3-13H,1-2H3,(H2,28,32).
What are the key properties of 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine?
7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine has a molecular weight of 443.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(3-fluoro-4-methoxy-5-methylphenyl)-3-(2-pyrimidin-5-yl-4-pyridinyl)isoindol-1-amine is sourced from PubChem (CID 46202084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).