(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

C24H14F5N5 — CID 46206292

IUPAC(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=N[C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIInChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
InChIKeyUDQUVXUVXUGJFO-QHCPKHFHSA-N
MW467.40 g/mol
LogP4.85
Rot. Bonds3

About (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine

(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (PubChem CID 46206292) has the molecular formula C24H14F5N5 and a molecular weight of 467.40 g/mol. Its IUPAC name is (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.

Molecular Properties

Compound Name(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
PubChem CID46206292
Molecular FormulaC24H14F5N5
Molecular Weight467.40 g/mol
Exact Mass467.12
IUPAC Name(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine
SMILESNC1=N[C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
InChIInChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
InChIKeyUDQUVXUVXUGJFO-QHCPKHFHSA-N
XLogP4.85
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The IUPAC name of (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine (CID 46206292) is (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine.
What is the SMILES notation for (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The canonical SMILES for (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is NC1=N[C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21.
What is the InChIKey of (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
The InChIKey is UDQUVXUVXUGJFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1.
What are the key properties of (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine?
(3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine has a molecular weight of 467.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-fluoro-3-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-amine is sourced from PubChem (CID 46206292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).