6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide

C22H23F3N4O5S — CID 175526006

IUPAC6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OC(F)C(F)F
InChIInChI=1S/C22H23F3N4O5S/c1-35(31,32)29-22(30)17-21(26-11-16(27-17)13-5-6-13)28-15-4-2-3-14(12-7-9-33-10-8-12)18(15)34-20(25)19(23)24/h2-4,7,11,13,19-20H,5-6,8-10H2,1H3,(H,26,28)(H,29,30)
InChIKeyZXGZYHOOPOQYGD-UHFFFAOYSA-N
MW512.51 g/mol
LogP3.53
Rot. Bonds9

About 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide

6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide (PubChem CID 175526006) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
PubChem CID175526006
Molecular FormulaC22H23F3N4O5S
Molecular Weight512.51 g/mol
Exact Mass512.13
IUPAC Name6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OC(F)C(F)F
InChIInChI=1S/C22H23F3N4O5S/c1-35(31,32)29-22(30)17-21(26-11-16(27-17)13-5-6-13)28-15-4-2-3-14(12-7-9-33-10-8-12)18(15)34-20(25)19(23)24/h2-4,7,11,13,19-20H,5-6,8-10H2,1H3,(H,26,28)(H,29,30)
InChIKeyZXGZYHOOPOQYGD-UHFFFAOYSA-N
XLogP3.53
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
CID 175526009
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534
methyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyanilino]pyrazine-2-carboxylate
CID 170182475
methyl 3-[3-chloro-2-(1,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylate
CID 175526003
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
CID 162688586
5-cyclopropyl-N-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazin-2-amine
CID 170182527
methyl 2-cyclopropyl-5-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-4-carboxylate
CID 170182553
methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
CID 156732849
6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid
CID 170182505
methyl 6-cyclopropyl-3-[2-ethoxy-3-(oxan-4-yl)anilino]pyrazine-2-carboxylate
CID 170182461
3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid
CID 167563346
3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid
CID 162688588

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide (CID 175526006) is 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide is CS(=O)(=O)NC(=O)c1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OC(F)C(F)F.
What is the InChIKey of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide?
The InChIKey is ZXGZYHOOPOQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-35(31,32)29-22(30)17-21(26-11-16(27-17)13-5-6-13)28-15-4-2-3-14(12-7-9-33-10-8-12)18(15)34-20(25)19(23)24/h2-4,7,11,13,19-20H,5-6,8-10H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide?
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide is sourced from PubChem (CID 175526006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).