4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine

C27H40F2N6S — CID 143891179

IUPAC4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCC/C=C/C(=C\NC)c1cnc2c(Nc3cc(CC)ns3)nc(C)cn12.CCCCC(F)(F)CCC
InChIInChI=1S/C19H24N6S.C8H16F2/c1-5-7-8-14(10-20-4)16-11-21-19-18(22-13(3)12-25(16)19)23-17-9-15(6-2)24-26-17;1-3-5-7-8(9,10)6-4-2/h7-12,20H,5-6H2,1-4H3,(H,22,23);3-7H2,1-2H3/b8-7+,14-10+;
InChIKeyVDIFOZASJPMGQR-AFBAATCJSA-N
MW518.72 g/mol
LogP7.94
Rot. Bonds12

About 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine

4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (PubChem CID 143891179) has the molecular formula C27H40F2N6S and a molecular weight of 518.72 g/mol. Its IUPAC name is 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
PubChem CID143891179
Molecular FormulaC27H40F2N6S
Molecular Weight518.72 g/mol
Exact Mass518.30
IUPAC Name4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCC/C=C/C(=C\NC)c1cnc2c(Nc3cc(CC)ns3)nc(C)cn12.CCCCC(F)(F)CCC
InChIInChI=1S/C19H24N6S.C8H16F2/c1-5-7-8-14(10-20-4)16-11-21-19-18(22-13(3)12-25(16)19)23-17-9-15(6-2)24-26-17;1-3-5-7-8(9,10)6-4-2/h7-12,20H,5-6H2,1-4H3,(H,22,23);3-7H2,1-2H3/b8-7+,14-10+;
InChIKeyVDIFOZASJPMGQR-AFBAATCJSA-N
XLogP7.94
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The IUPAC name of 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (CID 143891179) is 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is CC/C=C/C(=C\NC)c1cnc2c(Nc3cc(CC)ns3)nc(C)cn12.CCCCC(F)(F)CCC.
What is the InChIKey of 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The InChIKey is VDIFOZASJPMGQR-AFBAATCJSA-N. The full InChI is InChI=1S/C19H24N6S.C8H16F2/c1-5-7-8-14(10-20-4)16-11-21-19-18(22-13(3)12-25(16)19)23-17-9-15(6-2)24-26-17;1-3-5-7-8(9,10)6-4-2/h7-12,20H,5-6H2,1-4H3,(H,22,23);3-7H2,1-2H3/b8-7+,14-10+;.
What are the key properties of 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine has a molecular weight of 518.72 g/mol, XLogP of 7.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorooctane;3-ethyl-N-[6-methyl-3-[(1E,3E)-1-(methylamino)hexa-1,3-dien-2-yl]imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 143891179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).