N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide

C19H18F2N6O2S — CID 139358815

IUPACN-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESC=N/C=C(/c1nccc(-c2cccc(NS(C)(=O)=O)c2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C19H18F2N6O2S/c1-22-11-17(27-9-8-23-16(12-27)18(20)21)19-24-7-6-15(25-19)13-4-3-5-14(10-13)26-30(2,28)29/h3-8,10-12,18,26H,1,9H2,2H3/b17-11-
InChIKeyPQXSPSOVXGKILV-BOPFTXTBSA-N
MW432.46 g/mol
LogP3.01
Rot. Bonds7

About N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 139358815) has the molecular formula C19H18F2N6O2S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID139358815
Molecular FormulaC19H18F2N6O2S
Molecular Weight432.46 g/mol
Exact Mass432.12
IUPAC NameN-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESC=N/C=C(/c1nccc(-c2cccc(NS(C)(=O)=O)c2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C19H18F2N6O2S/c1-22-11-17(27-9-8-23-16(12-27)18(20)21)19-24-7-6-15(25-19)13-4-3-5-14(10-13)26-30(2,28)29/h3-8,10-12,18,26H,1,9H2,2H3/b17-11-
InChIKeyPQXSPSOVXGKILV-BOPFTXTBSA-N
XLogP3.01
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide 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-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 139358815) is N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide is C=N/C=C(/c1nccc(-c2cccc(NS(C)(=O)=O)c2)n1)N1C=C(C(F)F)N=CC1.
What is the InChIKey of N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is PQXSPSOVXGKILV-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H18F2N6O2S/c1-22-11-17(27-9-8-23-16(12-27)18(20)21)19-24-7-6-15(25-19)13-4-3-5-14(10-13)26-30(2,28)29/h3-8,10-12,18,26H,1,9H2,2H3/b17-11-.
What are the key properties of N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 432.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 139358815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).