6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C23H26F2N4O2S — CID 59534986

IUPAC6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1
InChIInChI=1S/C23H26F2N4O2S/c1-2-11-32(30,31)29-9-6-19(7-10-29)28-22-13-18(12-16-5-8-26-15-20(16)22)17-3-4-21(23(24)25)27-14-17/h3-5,8,12-15,19,23,28H,2,6-7,9-11H2,1H3
InChIKeyPRMMLAZATGCECL-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.85
Rot. Bonds7

About 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534986) has the molecular formula C23H26F2N4O2S and a molecular weight of 460.55 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534986
Molecular FormulaC23H26F2N4O2S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1
InChIInChI=1S/C23H26F2N4O2S/c1-2-11-32(30,31)29-9-6-19(7-10-29)28-22-13-18(12-16-5-8-26-15-20(16)22)17-3-4-21(23(24)25)27-14-17/h3-5,8,12-15,19,23,28H,2,6-7,9-11H2,1H3
InChIKeyPRMMLAZATGCECL-UHFFFAOYSA-N
XLogP4.85
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534986) is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.
What is the InChIKey of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is PRMMLAZATGCECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2S/c1-2-11-32(30,31)29-9-6-19(7-10-29)28-22-13-18(12-16-5-8-26-15-20(16)22)17-3-4-21(23(24)25)27-14-17/h3-5,8,12-15,19,23,28H,2,6-7,9-11H2,1H3.
What are the key properties of 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 460.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).