methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate

C25H30F2N4O4S — CID 73425728

IUPACmethyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@H](C)NC(=O)OC)cc3cc2CC)c1F
InChIInChI=1S/C25H30F2N4O4S/c1-5-9-36(33,34)31-21-8-7-20(26)23(24(21)27)19-11-18-14-29-22(12-17(18)10-16(19)6-2)28-13-15(3)30-25(32)35-4/h7-8,10-12,14-15,31H,5-6,9,13H2,1-4H3,(H,28,29)(H,30,32)/t15-/m0/s1
InChIKeyQHWGGIDIMHBKTC-HNNXBMFYSA-N
MW520.60 g/mol
LogP5.05
Rot. Bonds10

About methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 73425728) has the molecular formula C25H30F2N4O4S and a molecular weight of 520.60 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate
PubChem CID73425728
Molecular FormulaC25H30F2N4O4S
Molecular Weight520.60 g/mol
Exact Mass520.20
IUPAC Namemethyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@H](C)NC(=O)OC)cc3cc2CC)c1F
InChIInChI=1S/C25H30F2N4O4S/c1-5-9-36(33,34)31-21-8-7-20(26)23(24(21)27)19-11-18-14-29-22(12-17(18)10-16(19)6-2)28-13-15(3)30-25(32)35-4/h7-8,10-12,14-15,31H,5-6,9,13H2,1-4H3,(H,28,29)(H,30,32)/t15-/m0/s1
InChIKeyQHWGGIDIMHBKTC-HNNXBMFYSA-N
XLogP5.05
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate (CID 73425728) is methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate is CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC[C@H](C)NC(=O)OC)cc3cc2CC)c1F.
What is the InChIKey of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is QHWGGIDIMHBKTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30F2N4O4S/c1-5-9-36(33,34)31-21-8-7-20(26)23(24(21)27)19-11-18-14-29-22(12-17(18)10-16(19)6-2)28-13-15(3)30-25(32)35-4/h7-8,10-12,14-15,31H,5-6,9,13H2,1-4H3,(H,28,29)(H,30,32)/t15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 520.60 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[7-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-6-ethylisoquinolin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 73425728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).