methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid

C27H27F3N6O4S — CID 171357961

IUPACmethyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(=O)OC)sc2-3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O2S.C2HF3O2/c1-5-26-19-11-10-16(13-27-19)21-20-15(3)12-17-23(34-24(28-17)29-25(32)33-4)22(20)31(30-21)18-9-7-6-8-14(18)2;3-2(4,5)1(6)7/h6-11,13,15H,5,12H2,1-4H3,(H,26,27)(H,28,29,32);(H,6,7)
InChIKeyQKXOYBRVVFVERG-UHFFFAOYSA-N
MW588.61 g/mol
LogP6.27
Rot. Bonds5

About methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 171357961) has the molecular formula C27H27F3N6O4S and a molecular weight of 588.61 g/mol. Its IUPAC name is methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID171357961
Molecular FormulaC27H27F3N6O4S
Molecular Weight588.61 g/mol
Exact Mass588.18
IUPAC Namemethyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCNc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(=O)OC)sc2-3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O2S.C2HF3O2/c1-5-26-19-11-10-16(13-27-19)21-20-15(3)12-17-23(34-24(28-17)29-25(32)33-4)22(20)31(30-21)18-9-7-6-8-14(18)2;3-2(4,5)1(6)7/h6-11,13,15H,5,12H2,1-4H3,(H,26,27)(H,28,29,32);(H,6,7)
InChIKeyQKXOYBRVVFVERG-UHFFFAOYSA-N
XLogP6.27
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid (CID 171357961) is methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid is CCNc1ccc(-c2nn(-c3ccccc3C)c3c2C(C)Cc2nc(NC(=O)OC)sc2-3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is QKXOYBRVVFVERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S.C2HF3O2/c1-5-26-19-11-10-16(13-27-19)21-20-15(3)12-17-23(34-24(28-17)29-25(32)33-4)22(20)31(30-21)18-9-7-6-8-14(18)2;3-2(4,5)1(6)7/h6-11,13,15H,5,12H2,1-4H3,(H,26,27)(H,28,29,32);(H,6,7).
What are the key properties of methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 588.61 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[6-(ethylamino)-3-pyridinyl]-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171357961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).