N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide

C21H25F2N5O3S — CID 176680549

IUPACN-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide
SMILESCn1c(-c2cn(C3(C(F)F)CC3)nn2)cc2c(CNS(=O)(=O)C(C)(C)C)cccc2c1=O
InChIInChI=1S/C21H25F2N5O3S/c1-20(2,3)32(30,31)24-11-13-6-5-7-14-15(13)10-17(27(4)18(14)29)16-12-28(26-25-16)21(8-9-21)19(22)23/h5-7,10,12,19,24H,8-9,11H2,1-4H3
InChIKeyOKOQYLIXAKLYHC-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.77
Rot. Bonds6

About N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide

N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 176680549) has the molecular formula C21H25F2N5O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID176680549
Molecular FormulaC21H25F2N5O3S
Molecular Weight465.53 g/mol
Exact Mass465.16
IUPAC NameN-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide
SMILESCn1c(-c2cn(C3(C(F)F)CC3)nn2)cc2c(CNS(=O)(=O)C(C)(C)C)cccc2c1=O
InChIInChI=1S/C21H25F2N5O3S/c1-20(2,3)32(30,31)24-11-13-6-5-7-14-15(13)10-17(27(4)18(14)29)16-12-28(26-25-16)21(8-9-21)19(22)23/h5-7,10,12,19,24H,8-9,11H2,1-4H3
InChIKeyOKOQYLIXAKLYHC-UHFFFAOYSA-N
XLogP2.77
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide (CID 176680549) is N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide is Cn1c(-c2cn(C3(C(F)F)CC3)nn2)cc2c(CNS(=O)(=O)C(C)(C)C)cccc2c1=O.
What is the InChIKey of N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide?
The InChIKey is OKOQYLIXAKLYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3S/c1-20(2,3)32(30,31)24-11-13-6-5-7-14-15(13)10-17(27(4)18(14)29)16-12-28(26-25-16)21(8-9-21)19(22)23/h5-7,10,12,19,24H,8-9,11H2,1-4H3.
What are the key properties of N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide?
N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 465.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-2-methyl-1-oxoisoquinolin-5-yl]methyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 176680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).