(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C23H16FN5 — CID 46205968

IUPAC(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIInChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
InChIKeyJTYGZAPMRYLRCN-HSZRJFAPSA-N
MW381.41 g/mol
LogP3.69
Rot. Bonds3

About (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 46205968) has the molecular formula C23H16FN5 and a molecular weight of 381.41 g/mol. Its IUPAC name is (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID46205968
Molecular FormulaC23H16FN5
Molecular Weight381.41 g/mol
Exact Mass381.14
IUPAC Name(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
InChIInChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1
InChIKeyJTYGZAPMRYLRCN-HSZRJFAPSA-N
XLogP3.69
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
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CID 25199517
(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
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JNJ525 TFA salt
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{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methylbenzyl)amine
CID 24744108
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methylbenzyl)amine
CID 24744271
US9205085, Msx-197
CID 49857485

Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 46205968) is (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21.
What is the InChIKey of (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is JTYGZAPMRYLRCN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H16FN5/c24-20-6-2-5-19-21(20)22(25)29-23(19,17-7-9-26-10-8-17)18-4-1-3-15(11-18)16-12-27-14-28-13-16/h1-14H,(H2,25,29)/t23-/m1/s1.
What are the key properties of (3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
(3S)-7-fluoro-3-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 381.41 g/mol, XLogP of 3.69, 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-pyridin-4-yl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 46205968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).