N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

C27H27F4N5O2S — CID 90211815

IUPACN-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCn1cc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3cc(CNCC(F)(F)F)ccc3F)CO2)cn1
InChIInChI=1S/C27H27F4N5O2S/c1-36-13-19(12-33-36)23-10-20-14-39-25(34-24(37)18-5-3-2-4-6-18)35-26(20,16-38-23)21-9-17(7-8-22(21)28)11-32-15-27(29,30)31/h2-9,12-13,20,23,32H,10-11,14-16H2,1H3,(H,34,35,37)/t20-,23+,26-/m0/s1
InChIKeyAHLWQXJPSAPNPN-CLLDFNAGSA-N
MW561.61 g/mol
LogP4.72
Rot. Bonds6

About N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 90211815) has the molecular formula C27H27F4N5O2S and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID90211815
Molecular FormulaC27H27F4N5O2S
Molecular Weight561.61 g/mol
Exact Mass561.18
IUPAC NameN-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESCn1cc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3cc(CNCC(F)(F)F)ccc3F)CO2)cn1
InChIInChI=1S/C27H27F4N5O2S/c1-36-13-19(12-33-36)23-10-20-14-39-25(34-24(37)18-5-3-2-4-6-18)35-26(20,16-38-23)21-9-17(7-8-22(21)28)11-32-15-27(29,30)31/h2-9,12-13,20,23,32H,10-11,14-16H2,1H3,(H,34,35,37)/t20-,23+,26-/m0/s1
InChIKeyAHLWQXJPSAPNPN-CLLDFNAGSA-N
XLogP4.72
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide (CID 90211815) is N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is Cn1cc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3cc(CNCC(F)(F)F)ccc3F)CO2)cn1.
What is the InChIKey of N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is AHLWQXJPSAPNPN-CLLDFNAGSA-N. The full InChI is InChI=1S/C27H27F4N5O2S/c1-36-13-19(12-33-36)23-10-20-14-39-25(34-24(37)18-5-3-2-4-6-18)35-26(20,16-38-23)21-9-17(7-8-22(21)28)11-32-15-27(29,30)31/h2-9,12-13,20,23,32H,10-11,14-16H2,1H3,(H,34,35,37)/t20-,23+,26-/m0/s1.
What are the key properties of N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 561.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-8a-[2-fluoro-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-6-(1-methylpyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 90211815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).