N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

C20H19F2N3 — CID 10065796

IUPACN-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESFc1cccc(F)c1CN1CCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C20H19F2N3/c21-18-4-2-5-19(22)17(18)13-25-10-8-15(12-25)24-20-6-1-3-14-11-23-9-7-16(14)20/h1-7,9,11,15,24H,8,10,12-13H2
InChIKeyMHCQGPSBRNOVHU-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.20
Rot. Bonds4

About N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (PubChem CID 10065796) has the molecular formula C20H19F2N3 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
PubChem CID10065796
Molecular FormulaC20H19F2N3
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESFc1cccc(F)c1CN1CCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C20H19F2N3/c21-18-4-2-5-19(22)17(18)13-25-10-8-15(12-25)24-20-6-1-3-14-11-23-9-7-16(14)20/h1-7,9,11,15,24H,8,10,12-13H2
InChIKeyMHCQGPSBRNOVHU-UHFFFAOYSA-N
XLogP4.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (CID 10065796) is N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is Fc1cccc(F)c1CN1CCC(Nc2cccc3cnccc23)C1.
What is the InChIKey of N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The InChIKey is MHCQGPSBRNOVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3/c21-18-4-2-5-19(22)17(18)13-25-10-8-15(12-25)24-20-6-1-3-14-11-23-9-7-16(14)20/h1-7,9,11,15,24H,8,10,12-13H2.
What are the key properties of N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine has a molecular weight of 339.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 10065796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).