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

C24H16F3N5 — CID 46202415

IUPAC3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)
InChIKeyMRXBCEQZNKUUIP-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.63
Rot. Bonds4

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

3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 46202415) has the molecular formula C24H16F3N5 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID46202415
Molecular FormulaC24H16F3N5
Molecular Weight431.42 g/mol
Exact Mass431.14
IUPAC Name3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChIInChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)
InChIKeyMRXBCEQZNKUUIP-UHFFFAOYSA-N
XLogP4.63
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-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 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 46202415) is 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21.
What is the InChIKey of 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is MRXBCEQZNKUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32).
What are the key properties of 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 431.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 46202415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).