(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C24H15F4N5 — CID 71451832

IUPAC(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21
InChIInChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1
InChIKeyXCGKBIOLPVAHCG-DEOSSOPVSA-N
MW449.41 g/mol
LogP4.77
Rot. Bonds4

About (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 71451832) has the molecular formula C24H15F4N5 and a molecular weight of 449.41 g/mol. Its IUPAC name is (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID71451832
Molecular FormulaC24H15F4N5
Molecular Weight449.41 g/mol
Exact Mass449.13
IUPAC Name(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21
InChIInChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1
InChIKeyXCGKBIOLPVAHCG-DEOSSOPVSA-N
XLogP4.77
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 71451832) is (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21.
What is the InChIKey of (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is XCGKBIOLPVAHCG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H15F4N5/c25-17-8-18-21(19(26)9-17)23(29)33-24(18,16-4-5-32-20(7-16)22(27)28)15-3-1-2-13(6-15)14-10-30-12-31-11-14/h1-12,22H,(H2,29,33)/t24-/m0/s1.
What are the key properties of (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
(3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 449.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(difluoromethyl)-4-pyridinyl]-5,7-difluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 71451832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).