N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine

C21H16F2N4 — CID 158681383

IUPACN-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine
SMILESCc1ccncc1-c1ccc2cnc(Nc3cc(C(F)F)ccn3)cc2c1
InChIInChI=1S/C21H16F2N4/c1-13-4-6-24-12-18(13)14-2-3-16-11-26-20(10-17(16)8-14)27-19-9-15(21(22)23)5-7-25-19/h2-12,21H,1H3,(H,25,26,27)
InChIKeyIFEDCFUAYSVKDN-UHFFFAOYSA-N
MW362.38 g/mol
LogP5.68
Rot. Bonds4

About N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine

N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine (PubChem CID 158681383) has the molecular formula C21H16F2N4 and a molecular weight of 362.38 g/mol. Its IUPAC name is N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine
PubChem CID158681383
Molecular FormulaC21H16F2N4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC NameN-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine
SMILESCc1ccncc1-c1ccc2cnc(Nc3cc(C(F)F)ccn3)cc2c1
InChIInChI=1S/C21H16F2N4/c1-13-4-6-24-12-18(13)14-2-3-16-11-26-20(10-17(16)8-14)27-19-9-15(21(22)23)5-7-25-19/h2-12,21H,1H3,(H,25,26,27)
InChIKeyIFEDCFUAYSVKDN-UHFFFAOYSA-N
XLogP5.68
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-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 N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine?
The IUPAC name of N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine (CID 158681383) is N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine.
What is the SMILES notation for N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine?
The canonical SMILES for N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine is Cc1ccncc1-c1ccc2cnc(Nc3cc(C(F)F)ccn3)cc2c1.
What is the InChIKey of N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine?
The InChIKey is IFEDCFUAYSVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4/c1-13-4-6-24-12-18(13)14-2-3-16-11-26-20(10-17(16)8-14)27-19-9-15(21(22)23)5-7-25-19/h2-12,21H,1H3,(H,25,26,27).
What are the key properties of N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine?
N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine has a molecular weight of 362.38 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethyl)-2-pyridinyl]-6-(4-methyl-3-pyridinyl)isoquinolin-3-amine is sourced from PubChem (CID 158681383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).